Mrv1572004191604022D          

 30 30  0  0  0  0            999 V2000
   -5.6879    2.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6077    3.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7342    1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6540    0.4579    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
    4.0337    2.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773    1.8611    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
   -3.5275    2.3289    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
    1.3333   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.9452    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
    2.6835    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839    1.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932   -0.4775    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
   -0.8271    1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734    2.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8777    2.7966    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
    1.0632    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734    0.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231    0.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932    1.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535    1.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870    0.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033    1.8611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21 15  1  0  0  0  0
 22  3  1  0  0  0  0
 22  4  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  2  0  0  0  0
 24 18  2  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  2  0  0  0  0
 28 26  2  0  0  0  0
 29 19  1  0  0  0  0
 29 25  1  0  0  0  0
 30 20  1  0  0  0  0
 30 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM055754

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3

> <INCHI_KEY>
HBGGXOJOCNVPFY-UHFFFAOYSA-N

> <FORMULA>
C26H42O4

> <MOLECULAR_WEIGHT>
418.618

> <EXACT_MASS>
418.308309832

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
52.96079425007963

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-bis(7-methyloctyl) benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
7.79

> <JCHEM_LOGP>
8.758585285999999

> <ALOGPS_LOGS>
-7.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.655620472718279

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
123.76099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diisononyl phthalate

> <JCHEM_VEBER_RULE>
0

> <NAME>
di-(‘iso’-non- yl)-phthalate

$$$$