Mrv0541 05061305442D          

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M  END
> <DATABASE_ID>
CHEM025118

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H78O6/c1-4-7-10-13-16-19-20-23-25-28-31-34-40(43)46-37-38(47-41(44)35-32-29-26-22-18-15-12-9-6-3)36-45-39(42)33-30-27-24-21-17-14-11-8-5-2/h38H,4-37H2,1-3H3

> <INCHI_KEY>
SMUUMIRCIBXLGI-UHFFFAOYSA-N

> <FORMULA>
C41H78O6

> <MOLECULAR_WEIGHT>
667.0544

> <EXACT_MASS>
666.579840228

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
87.44300330043356

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-bis(dodecanoyloxy)propyl tetradecanoate

> <ALOGPS_LOGP>
9.97

> <JCHEM_LOGP>
14.478461034333332

> <ALOGPS_LOGS>
-7.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366662

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
195.28030000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-bis(dodecanoyloxy)propyl tetradecanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Glycerol 1,2-didodecanoate 3-tetradecanoate

> <CAS>
60175-30-6

$$$$