Keyword(s): Human Metabolites
Molecule Category Free-form
UNII EZ42EBM554
EPA CompTox DTXSID90886875

Structure

InChI Key BACWTVIXOCGZHC-UHFFFAOYSA-N
Smiles CCCCC1(CC)CCC(=O)OC1
InChI
InChI=1S/C11H20O2/c1-3-5-7-11(4-2)8-6-10(12)13-9-11/h3-9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H20O2
Molecular Weight 184.15
AlogP 2.91
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 67770-79-0
NORMAN SUSDAT
FDA SRS EZ42EBM554
PubChem 106787
ChemSpider 96111.0