Keyword(s): Human Metabolites
Molecule Category Free-form
UNII FR0K39OF16
EPA CompTox DTXSID201316311

Structure

InChI Key HDKLIZDXVUCLHQ-UHFFFAOYSA-N
Smiles CCCCC/C=C/C(=O)C
InChI
InChI=1S/C9H16O/c1-3-4-5-6-7-8-9(2)10/h7-8H,3-6H2,1-2H3/b8-7+

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 18402-83-0
NORMAN SUSDAT
FDA SRS FR0K39OF16
PubChem 26630
ChemSpider 24807.0