22932
  -OEChem-10112120522D

 66 66  0     1  0  0  0  0  0999 V2000
    4.5981   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600    4.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -4.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -5.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    4.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    5.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -7.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -6.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    7.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    6.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -6.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -7.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    6.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    7.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  2  0  0  0  0
  4 22  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 30  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 12  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 17  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 18  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 15  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 16  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 19  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 20  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 27  1  0  0  0  0
 24 26  2  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 28  2  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22932

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
386

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADQCgmAIyCIAABACIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCMQAkwAEIqYeIyDCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
bis(2-ethylhexyl) benzene-1,4-dicarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
benzene-1,4-dicarboxylic acid bis(2-ethylhexyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
bis(2-ethylhexyl) benzene-1,4-dicarboxylate

> <PUBCHEM_IUPAC_NAME>
bis(2-ethylhexyl) benzene-1,4-dicarboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
bis(2-ethylhexyl) benzene-1,4-dicarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzene-1,4-dicarboxylic acid bis(2-ethylhexyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H38O4/c1-5-9-11-19(7-3)17-27-23(25)21-13-15-22(16-14-21)24(26)28-18-20(8-4)12-10-6-2/h13-16,19-20H,5-12,17-18H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
RWPICVVBGZBXNA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
7.4

> <PUBCHEM_EXACT_MASS>
390.27700969

> <PUBCHEM_MOLECULAR_FORMULA>
C24H38O4

> <PUBCHEM_MOLECULAR_WEIGHT>
390.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(CC)COC(=O)C1=CC=C(C=C1)C(=O)OCC(CC)CCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(CC)COC(=O)C1=CC=C(C=C1)C(=O)OCC(CC)CCCC

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.27700969

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  25  8
23  27  8
24  26  8
24  28  8
25  26  8
27  28  8
5  29  3
6  30  3

$$$$
