Mrv1652306031605452D          

 48 48  0  0  0  0            999 V2000
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   13.5749   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM014662

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCOC(=O)C1=CC(C(=O)OCCCCCCCC(C)C)=C(C=C1)C(=O)OCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C42H72O6/c1-6-7-8-9-10-11-12-13-14-19-24-31-46-40(43)37-29-30-38(41(44)47-32-25-20-15-17-22-27-35(2)3)39(34-37)42(45)48-33-26-21-16-18-23-28-36(4)5/h29-30,34-36H,6-28,31-33H2,1-5H3

> <INCHI_KEY>
YNKHAYUWCVQHBA-UHFFFAOYSA-N

> <FORMULA>
C42H72O6

> <MOLECULAR_WEIGHT>
673.032

> <EXACT_MASS>
672.532890038

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
88.90184603197955

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-bis(8-methylnonyl) 4-tridecyl benzene-1,2,4-tricarboxylate

> <ALOGPS_LOGP>
10.12

> <JCHEM_LOGP>
14.976216579666668

> <ALOGPS_LOGS>
-7.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.470725649684159

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
200.27089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.73e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-bis(8-methylnonyl) 4-tridecyl benzene-1,2,4-tricarboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,2,4-Benzenetricarboxylic acid, mixed branched tridecyl and isodecyl esters

> <CAS>
70225-05-7

$$$$