Keyword(s): Human Metabolites
Molecule Category Free-form
UNII R0053Y1AZ7
EPA CompTox DTXSID5025318

Structure

InChI Key JLIDVCMBCGBIEY-UHFFFAOYSA-N
Smiles CCC(=O)C=C
InChI
InChI=1S/C5H8O/c1-3-5(6)4-2/h3H,1,4H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H8O1
Molecular Weight 84.06
AlogP 1.15
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 6.0

Cross References

Resources Reference
CAS NUMBER 1629-58-9
NORMAN SUSDAT
FDA SRS R0053Y1AZ7
PubChem 15394
ChemSpider 14653.0