Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 88R97D8U8A

Structure

InChI Key NABUEAHBKHVPCR-UHFFFAOYSA-N
Smiles CCCCCCCCCCCCCCOCCCOC(=O)CC
InChI
InChI=1S/C20H40O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-22-18-16-19-23-20(21)4-2/h3-19H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H40O3
Molecular Weight 328.3
AlogP 6.05
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 18.0
Polar Surface Area 35.53
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 74775-06-7
NORMAN SUSDAT
FDA SRS 88R97D8U8A
PubChem 156820
ChemSpider 138055.0