Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60867338

Structure

InChI Key PBKBMLILZYXPBO-UHFFFAOYSA-N
Smiles CC1CC(C)=C/C(C)C1C=C(C)C(C)=O
InChI
InChI=1/C14H22O/c1-9-6-11(3)14(12(4)7-9)8-10(2)13(5)15/h6,8,11-12,14H,7H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H22O
Molecular Weight 206.17
AlogP 3.76
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 67801-29-0
NORMAN SUSDAT
PubChem 6437269
ChemSpider 4941839.0