Keyword(s): Human Metabolites
Molecule Category Free-form
UNII QH9D98Z86N
EPA CompTox DTXSID0075102

Structure

InChI Key JTHNLKXLWOXOQK-UHFFFAOYSA-N
Smiles CCCC(=O)C=C
InChI
InChI=1S/C6H10O/c1-3-5-6(7)4-2/h4H,2-3,5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H10O1
Molecular Weight 98.07
AlogP 1.54
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 1629-60-3
NORMAN SUSDAT
FDA SRS QH9D98Z86N
PubChem 15395
ChemSpider 14654.0