Mrv1652306031606402D          

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M  END
> <DATABASE_ID>
CHEM043176

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CCCCCC(=O)OCC(COC(=O)CCCCCC(C)C)(COC(=O)CCCCCC(C)C)COC(=O)CCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C41H76O8/c1-33(2)21-13-9-17-25-37(42)46-29-41(30-47-38(43)26-18-10-14-22-34(3)4,31-48-39(44)27-19-11-15-23-35(5)6)32-49-40(45)28-20-12-16-24-36(7)8/h33-36H,9-32H2,1-8H3

> <INCHI_KEY>
PPKAGMLCLQWXJX-UHFFFAOYSA-N

> <FORMULA>
C41H76O8

> <MOLECULAR_WEIGHT>
697.051

> <EXACT_MASS>
696.554019407

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
87.1047644375052

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(7-methyloctanoyl)oxy]-2,2-bis({[(7-methyloctanoyl)oxy]methyl})propyl 7-methyloctanoate

> <ALOGPS_LOGP>
7.48

> <JCHEM_LOGP>
11.867508201999998

> <ALOGPS_LOGS>
-7.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.43240637289449

> <JCHEM_POLAR_SURFACE_AREA>
105.20000000000002

> <JCHEM_REFRACTIVITY>
197.0557000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(7-methyloctanoyl)oxy]-2,2-bis({[(7-methyloctanoyl)oxy]methyl})propyl 7-methyloctanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
2,2-bis[[(1-oxoisononyl)oxy]methyl]-1,3-propanediyl diisononanoate

> <CAS>
93803-89-5

$$$$