6440079
  -OEChem-04232402582D

 72 72  0     0  0  0  0  0  0999 V2000
    6.3301   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -8.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    5.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    6.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    7.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    7.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    8.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    9.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -7.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -7.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -7.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    2.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    3.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    4.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836    4.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    3.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    2.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    4.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708    4.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4482    6.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0497    5.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7383    5.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369    6.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3142    7.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157    7.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6044    7.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0029    7.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1803    9.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7817    8.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -1.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -1.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5683    8.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    9.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9483    9.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -6.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -7.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -9.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -6.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -7.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -7.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 21  1  0  0  0  0
  2 21  2  0  0  0  0
  3 27  1  0  0  0  0
  3 30  1  0  0  0  0
  4 29  1  0  0  0  0
  4 69  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  8  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
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  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 11  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 12  1  0  0  0  0
 10 41  1  0  0  0  0
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 11 13  1  0  0  0  0
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 13 15  1  0  0  0  0
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 13 48  1  0  0  0  0
 14 16  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 17  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 18  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 19  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 20  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 64  1  0  0  0  0
 23 24  1  0  0  0  0
 23 65  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 66  1  0  0  0  0
 26 28  2  0  0  0  0
 26 67  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 68  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6440079

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
435

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGiMgNJiKGMRqCcCMkwBELuYeAwLAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
hexadecyl (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoic acid hexadecyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
hexadecyl (<I>E</I>)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_NAME>
hexadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hexadecyl (E)-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(4-hydroxy-3-methoxy-phenyl)acrylic acid cetyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30-26(28)20-18-23-17-19-24(27)25(22-23)29-2/h17-20,22,27H,3-16,21H2,1-2H3/b20-18+

> <PUBCHEM_IUPAC_INCHIKEY>
ZISDTRGMDDVTKY-CZIZESTLSA-N

> <PUBCHEM_XLOGP3>
9.6

> <PUBCHEM_EXACT_MASS>
418.30830982

> <PUBCHEM_MOLECULAR_FORMULA>
C26H42O4

> <PUBCHEM_MOLECULAR_WEIGHT>
418.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCOC(=O)C=CC1=CC(=C(C=C1)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)OC

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.30830982

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8

$$$$
