Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50866456

Structure

InChI Key RRBKCTRIOFQEIN-UHFFFAOYSA-N
Smiles O(CC)C1(CC=C(C)CC1)C(C)C
InChI
InChI=1/C12H22O/c1-5-13-12(10(2)3)8-6-11(4)7-9-12/h6,10H,5,7-9H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H22O
Molecular Weight 182.17
AlogP 3.55
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 9.23
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 54982-76-2
NORMAN SUSDAT
PubChem 108303