Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80885413

Structure

InChI Key URNLHHLCLTVYHH-UHFFFAOYSA-N
Smiles OC(C=CCC1CC=C(C)C1(C)C)C
InChI
InChI=1/C13H22O/c1-10-8-9-12(13(10,3)4)7-5-6-11(2)14/h5-6,8,11-12,14H,7,9H2,1-4H3

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 28219-62-7
NORMAN SUSDAT
PubChem 119899