Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10886897

Structure

InChI Key CVCLDEPKPXKLLE-UHFFFAOYSA-N
Smiles OC(C)CC=CC1CC=C(C)C1(C)C
InChI
InChI=1/C13H22O/c1-10-8-9-12(13(10,3)4)7-5-6-11(2)14/h5,7-8,11-12,14H,6,9H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H22O
Molecular Weight 194.17
AlogP 3.31
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 20.23
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 67801-11-0
NORMAN SUSDAT
PubChem 106806