3-HEXYL-4-((R)-2-HYDROXYTRIDECYL)-2-OXETANONE, (3S,4S)-

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII BJV8QU12YI
EPA CompTox DTXSID90146800

Structure

InChI Key RSOUWOFYULUWNE-HKBOAZHASA-N
Smiles CCCCCCCCCCC[C@@H](O)C[C@@H]1OC(=O)[C@H]1CCCCCC
InChI
InChI=1S/C22H42O3/c1-3-5-7-9-10-11-12-13-14-16-19(23)18-21-20(22(24)25-21)17-15-8-6-4-2/h19-21,23H,3-18H2,1-2H3/t19-,20+,21+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H42O3
Molecular Weight 354.31
AlogP 6.17
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 17.0
Polar Surface Area 46.53
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 104872-06-2
NORMAN SUSDAT
FDA SRS BJV8QU12YI
PubChem 10428248
ChemSpider 8603676.0
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