Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80916690

Structure

InChI Key WGEOMGKTCSAKPW-UHFFFAOYSA-N
Smiles O1C(C=C(C)CC1CCCCC)C
InChI
InChI=1/C12H22O/c1-4-5-6-7-12-9-10(2)8-11(3)13-12/h8,11-12H,4-7,9H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H22O
Molecular Weight 182.17
AlogP 3.69
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 9.23
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 94021-04-2
NORMAN SUSDAT
PubChem 3023261