Mrv1533004241504552D          

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   -3.7976   -1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0632   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -1.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033    0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8734    1.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    1.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535    0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7637   -1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139   -1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM012034

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O4/c1-3-5-7-9-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18-14-10-8-6-4-2/h11-12,15-16H,3-10,13-14,17-18H2,1-2H3

> <INCHI_KEY>
JQCXWCOOWVGKMT-UHFFFAOYSA-N

> <FORMULA>
C22H34O4

> <MOLECULAR_WEIGHT>
362.51

> <EXACT_MASS>
362.245709575

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
45.10725670877421

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-diheptyl benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
7.26

> <JCHEM_LOGP>
7.295409763333334

> <ALOGPS_LOGS>
-6.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.65562047271826

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
105.46179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DHPP

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,2-Benzenedicarboxylic acid, 1,2-diheptyl ester

> <CAS>
3648-21-3

> <SYNONYMS>
1,2-Benzenedicarboxylic acid, 1,2-diheptyl ester, branched and linear; 1,2-diheptyl benzene-1,2-dicarboxylate; Di-n-Heptyl phthalate; Diheptyl phthalate

$$$$