Keyword(s): Human Metabolites
Molecule Category Free-form
UNII U0DN158008
EPA CompTox DTXSID3069986

Structure

InChI Key VBZQKPYXKJXTHZ-UHFFFAOYSA-N
Smiles CCCCCC(=C)C(=O)C
InChI
InChI=1S/C9H16O/c1-4-5-6-7-8(2)9(3)10/h2,4-7H2,1,3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H16O1
Molecular Weight 140.12
AlogP 2.71
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 17.07
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 63759-55-7
NORMAN SUSDAT
FDA SRS U0DN158008
PubChem 62218
ChemSpider 56030.0