Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5066796

Structure

InChI Key JXBPQQPESPAUPO-UHFFFAOYSA-N
Smiles CCCCCCCCC(=C)C=O
InChI
InChI=1S/C11H20O/c1-3-4-5-6-7-8-9-11(2)10-12/h10H,2-9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H20O1
Molecular Weight 168.15
AlogP 3.49
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 17.07
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 22418-65-1
NORMAN SUSDAT
PubChem 89706
ChemSpider 80965.0