Mrv0541 05061311402D          

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M  END
> <DATABASE_ID>
FDB019883

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C30H58O4S/c1-3-5-7-9-11-13-15-17-19-21-25-33-29(31)23-27-35-28-24-30(32)34-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3

> <INCHI_KEY>
GHKOFFNLGXMVNJ-UHFFFAOYSA-N

> <FORMULA>
C30H58O4S

> <MOLECULAR_WEIGHT>
514.844

> <EXACT_MASS>
514.405581034

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
68.13939309855348

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulfanyl}propanoate

> <ALOGPS_LOGP>
9.56

> <JCHEM_LOGP>
10.498700443666666

> <ALOGPS_LOGS>
-7.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.740791940701275

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
151.45950000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulfanyl}propanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB019883

> <GENERIC_NAME>
Didodecyl thiobispropanoate

$$$$