Mrv1572004251606042D          

 28 28  0  0  0  0            999 V2000
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 17 16  1  0  0  0  0
 19  7  1  0  0  0  0
 19  8  1  0  0  0  0
 19 16  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 20 18  1  0  0  0  0
 21 14  2  0  0  0  0
 22 15  2  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  2  0  0  0  0
 26 24  2  0  0  0  0
 27 17  1  0  0  0  0
 27 23  1  0  0  0  0
 28 18  1  0  0  0  0
 28 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009381

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC(CCC)COC(=O)C1=CC=CC=C1C(=O)OCCC(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O4/c1-5-9-13-20(12-6-2)18-28-24(26)22-15-11-10-14-21(22)23(25)27-17-16-19(7-3)8-4/h10-11,14-15,19-20H,5-9,12-13,16-18H2,1-4H3

> <INCHI_KEY>
ZEJZEEQJSOINEV-UHFFFAOYSA-N

> <FORMULA>
C24H38O4

> <MOLECULAR_WEIGHT>
390.564

> <EXACT_MASS>
390.277009704

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
47.28869190767699

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-ethylpentyl) 2-(2-propylhexyl) benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
7.39

> <JCHEM_LOGP>
7.947401685999999

> <ALOGPS_LOGS>
-6.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.6558978094255

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
114.48199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.99e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-ethylpentyl) 2-(2-propylhexyl) phthalate

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,2-Benzenedicarboxylic acid, 1-heptyl 2-nonyl ester, branched and linear

> <CAS>
111381-89-6

$$$$