Mrv0541 05061310122D          

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M  END
> <DATABASE_ID>
CHEM031463

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C\CCCCCCCC)OC(=O)CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H80O6/c1-4-7-10-13-15-17-19-20-21-22-24-26-28-31-33-36-42(45)48-39-40(49-43(46)37-34-29-12-9-6-3)38-47-41(44)35-32-30-27-25-23-18-16-14-11-8-5-2/h20-21,40H,4-19,22-39H2,1-3H3/b21-20+

> <INCHI_KEY>
POKDRGLHIVFRJS-QZQOTICOSA-N

> <FORMULA>
C43H80O6

> <MOLECULAR_WEIGHT>
693.0917

> <EXACT_MASS>
692.595490292

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
91.27554565399328

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(octanoyloxy)-3-(tetradecanoyloxy)propyl (9E)-octadec-9-enoate

> <ALOGPS_LOGP>
10.19

> <JCHEM_LOGP>
15.005676707666666

> <ALOGPS_LOGS>
-7.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366665

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
205.59890000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(octanoyloxy)-3-(tetradecanoyloxy)propyl (9E)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Glycerol 1-(9Z-octadecenoate) 2-octanoate 3-tetradecanoate

$$$$