Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00883254

Structure

InChI Key BGWAANSABVGTHL-ZDUSSCGKSA-N
Smiles C[C@]1(O)CCC2=C(CCCC2(C)C)C1
InChI
InChI=1/C13H22O/c1-12(2)7-4-5-10-9-13(3,14)8-6-11(10)12/h14H,4-9H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H22O
Molecular Weight 194.17
AlogP 3.43
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 20.23
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 670-24-6
NORMAN SUSDAT