Keyword(s): Human Metabolites
Molecule Category Free-form
UNII R9MA8MQ4SC
EPA CompTox DTXSID70146904

Structure

InChI Key HFEFYTCEBRSONX-UHFFFAOYSA-N
Smiles CCC(CC)COC(=O)CCCCCCCC(=O)OCC(CC)CC
InChI
InChI=1S/C21H40O4/c1-5-18(6-2)16-24-20(22)14-12-10-9-11-13-15-21(23)25-17-19(7-3)8-4/h18-19H,5-17H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H40O4
Molecular Weight 356.29
AlogP 5.68
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 16.0
Polar Surface Area 52.6
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 105-03-3
NORMAN SUSDAT
FDA SRS R9MA8MQ4SC
PubChem 66920
ChemSpider 60282.0