Mrv1572004191604132D          

 33 32  0  0  0  0            999 V2000
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    5.3546   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046    1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046   -1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822   -1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3533   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046    0.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2191   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901    0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3533   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4967   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0757   -1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901   -2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  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 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 21 10  1  0  0  0  0
 21 16  1  0  0  0  0
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 23 12  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
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 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
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 29 26  2  0  0  0  0
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 31 19  1  0  0  0  0
 31 25  1  0  0  0  0
 32 20  1  0  0  0  0
 32 26  1  0  0  0  0
 33 24  1  0  0  0  0
 33 27  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM014854

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC(CC)C(=O)OCC(COC(=O)C(CC)CCCC)OC(=O)C(CC)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C27H50O6/c1-7-13-16-21(10-4)25(28)31-19-24(33-27(30)23(12-6)18-15-9-3)20-32-26(29)22(11-5)17-14-8-2/h21-24H,7-20H2,1-6H3

> <INCHI_KEY>
DGSZGZSCHSQXFV-UHFFFAOYSA-N

> <FORMULA>
C27H50O6

> <MOLECULAR_WEIGHT>
470.691

> <EXACT_MASS>
470.36073933

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
55.5038399331744

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis[(2-ethylhexanoyl)oxy]propan-2-yl 2-ethylhexanoate

> <ALOGPS_LOGP>
7.01

> <JCHEM_LOGP>
8.549752564333334

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.604672396145429

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
130.78679999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis[(2-ethylhexanoyl)oxy]propan-2-yl 2-ethylhexanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Hexanoic acid, 2-ethyl-, 1,2,3-propanetriyl ester

> <CAS>
7360-38-5

> <SYNONYMS>
propane-1,2,3-triyl 2-ethylhexanoate

$$$$