Mrv1652311211621302D          

 32 32  0  0  0  0            999 V2000
   -4.3377   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7976   -1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9874   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473   -1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6372   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971   -0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3672    0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773    0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870   -0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2531   -0.1461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.3333    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4135    0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835   -0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936   -0.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135   -2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936   -2.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038   -3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738   -3.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.9240   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM055759

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O4/c1-5-9-11-17-23(15-7-3)21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-24(16-8-4)18-12-10-6-2/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3

> <INCHI_KEY>
MTYUOIVEVPTXFX-UHFFFAOYSA-N

> <FORMULA>
C28H46O4

> <MOLECULAR_WEIGHT>
446.672

> <EXACT_MASS>
446.339609961

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
55.98763993645233

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-bis(2-propylheptyl) benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
8.48

> <JCHEM_LOGP>
9.803630076000001

> <ALOGPS_LOGS>
-7.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.656157111759623

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
132.809

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-bis(2-propylheptyl) phthalate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Di(2-propylheptyl) phthalate

> <CAS>
53306-54-0

$$$$