Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50240671

Structure

InChI Key FNVRFNHQECKJHC-MDZDMXLPSA-N
Smiles CCCCCC#C/C=C/C(=O)OC
InChI
InChI=1S/C11H16O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,3-6H2,1-2H3/b10-9+

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H16O2
Molecular Weight 180.12
AlogP 2.3
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 94133-53-6
NORMAN SUSDAT
PubChem 5744264
ChemSpider 4675719.0