Keyword(s): Human Metabolites
Molecule Category Free-form
UNII V4SIF0MABV
EPA CompTox DTXSID60166292

Structure

InChI Key LVHDNIMNOMRZMF-UHFFFAOYSA-N
Smiles CC(=O)OCCCC=C
InChI
InChI=1S/C7H12O2/c1-3-4-5-6-9-7(2)8/h3H,1,4-6H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12O2
Molecular Weight 128.08
AlogP 1.52
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 1576-85-8
NORMAN SUSDAT
FDA SRS V4SIF0MABV
PubChem 74096
ChemSpider 66710.0