Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60885572

Structure

InChI Key XQKOWLJBFQBFMO-UHFFFAOYSA-N
Smiles O=C1C=C2CCC(CC2CC1)C(C)C
InChI
InChI=1/C13H20O/c1-9(2)10-3-4-12-8-13(14)6-5-11(12)7-10/h8-11H,3-7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H20O
Molecular Weight 192.15
AlogP 3.35
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 34131-96-9
NORMAN SUSDAT
PubChem 118133