Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10865940

Structure

InChI Key RPJGEHBYOXRURE-UHFFFAOYSA-N
Smiles CCCC1C2CC(C=C2)C1C=O
InChI
InChI=1S/C11H16O/c1-2-3-10-8-4-5-9(6-8)11(10)7-12/h4-5,7-11H,2-3,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H16O1
Molecular Weight 164.12
AlogP 2.42
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 39067-39-5
NORMAN SUSDAT
PubChem 161993
ChemSpider 142274.0