Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9052424

Structure

InChI Key XTLADQIHXKMVGQ-UHFFFAOYSA-N
Smiles CCC1C(C)CC(=O)C(=C1CC)C
InChI
InChI=1S/C12H20O/c1-5-10-8(3)7-12(13)9(4)11(10)6-2/h8,10H,5-7H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H20O1
Molecular Weight 180.15
AlogP 3.35
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 68845-36-3
NORMAN SUSDAT
PubChem 111384
ChemSpider 99939.0