Mrv1652306031608592D          

 40 39  0  0  0  0            999 V2000
    6.6513   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3964    3.0408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  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 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 25  7  1  0  0  0  0
 26 11  1  0  0  0  0
 26 17  1  0  0  0  0
 26 22  1  0  0  0  0
 27 12  1  0  0  0  0
 27 18  1  0  0  0  0
 27 23  1  0  0  0  0
 28 13  1  0  0  0  0
 28 19  1  0  0  0  0
 28 24  1  0  0  0  0
 29 20  1  0  0  0  0
 30 21  1  0  0  0  0
 32 20  1  0  0  0  0
 32 21  1  0  0  0  0
 32 31  1  0  0  0  0
 33 25  2  0  0  0  0
 34 29  2  0  0  0  0
 35 30  2  0  0  0  0
 36 31  2  0  0  0  0
 37 22  1  0  0  0  0
 37 29  1  0  0  0  0
 38 23  1  0  0  0  0
 38 30  1  0  0  0  0
 39 24  1  0  0  0  0
 39 31  1  0  0  0  0
 40 25  1  0  0  0  0
 40 32  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045254

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H58O8/c1-8-14-17-26(11-4)22-37-29(34)20-32(40-25(7)33,31(36)39-24-28(13-6)19-16-10-3)21-30(35)38-23-27(12-5)18-15-9-2/h26-28H,8-24H2,1-7H3

> <INCHI_KEY>
FRDNONBEXWDRDM-UHFFFAOYSA-N

> <FORMULA>
C32H58O8

> <MOLECULAR_WEIGHT>
570.808

> <EXACT_MASS>
570.413168828

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
67.35317876433187

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-tris(2-ethylhexyl) 2-(acetyloxy)propane-1,2,3-tricarboxylate

> <ALOGPS_LOGP>
7.05

> <JCHEM_LOGP>
8.623853634333335

> <ALOGPS_LOGS>
-7.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.570775172196765

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.183185741114116

> <JCHEM_PKA_STRONGEST_BASIC>
-6.528733815964686

> <JCHEM_POLAR_SURFACE_AREA>
105.20000000000002

> <JCHEM_REFRACTIVITY>
155.52730000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.38e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-tris(2-ethylhexyl) 2-(acetyloxy)propane-1,2,3-tricarboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
tris(2-ethylhexyl) 2-(acetyloxy)propane-1,2,3-tricarboxylate

> <CAS>
144-15-0

$$$$