Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30867481

Structure

InChI Key RCJIQNYPBKOVOC-UHFFFAOYSA-N
Smiles CC/C=C/CCC1CCCC1=O
InChI
InChI=1S/C11H18O/c1-2-3-4-5-7-10-8-6-9-11(10)12/h3-4,10H,2,5-9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H18O1
Molecular Weight 166.14
AlogP 3.1
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 68133-74-4
NORMAN SUSDAT
PubChem 6437472
ChemSpider 4942028.0