Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00885753

Structure

InChI Key MIHZNPXEZUDVDZ-UHFFFAOYSA-N
Smiles O1CCC(OC1C=C(C)C)C
InChI
InChI=1/C9H16O2/c1-7(2)6-9-10-5-4-8(3)11-9/h6,8-9H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H16O2
Molecular Weight 156.12
AlogP 2.1
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 18.46
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 55546-11-7
NORMAN SUSDAT
PubChem 108345