9873754
  -OEChem-09122102182D

 50 50  0     0  0  0  0  0  0999 V2000
    6.0010    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757   -4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772   -3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -4.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0212   -6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6412   -4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891   -4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091   -6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 21  1  0  0  0  0
  4 47  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  2  0  0  0  0
 18 45  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9873754

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
304

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQSgmAIyDoAABgCIAiDSCAACCAAgIAAIiAEGiIgNJjKGMRqCcCMkwBELuAfI6PyOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-hydroxy-3-methoxy-phenyl)methyl 8-methylnonanoate

> <PUBCHEM_IUPAC_CAS_NAME>
8-methylnonanoic acid (4-hydroxy-3-methoxyphenyl)methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4-hydroxy-3-methoxyphenyl)methyl 8-methylnonanoate

> <PUBCHEM_IUPAC_NAME>
(4-hydroxy-3-methoxyphenyl)methyl 8-methylnonanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3-methoxy-4-oxidanyl-phenyl)methyl 8-methylnonanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-methylpelargonic acid vanillyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H28O4/c1-14(2)8-6-4-5-7-9-18(20)22-13-15-10-11-16(19)17(12-15)21-3/h10-12,14,19H,4-9,13H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
RBCYRZPENADQGZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
308.19875937

> <PUBCHEM_MOLECULAR_FORMULA>
C18H28O4

> <PUBCHEM_MOLECULAR_WEIGHT>
308.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCCCCC(=O)OCC1=CC(=C(C=C1)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCCCCC(=O)OCC1=CC(=C(C=C1)O)OC

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.19875937

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8

$$$$
