Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5051490

Structure

InChI Key GVSTVIASYRSHQM-UHFFFAOYSA-N
Smiles CC(C)(CC1=CCC2CC1C2(C)C)C=O
InChI
InChI=1S/C14H22O/c1-13(2,9-15)8-10-5-6-11-7-12(10)14(11,3)4/h5,9,11-12H,6-8H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H22O1
Molecular Weight 206.17
AlogP 3.59
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 33885-52-8
NORMAN SUSDAT
PubChem 118112
ChemSpider 105549.0