Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9052391

Structure

InChI Key HBBONAOKVLYWBI-UHFFFAOYSA-N
Smiles CCCCCCCCC=CCC=O
InChI
InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h9-10,12H,2-8,11H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H22O1
Molecular Weight 182.17
AlogP 3.88
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 17.07
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 68083-57-8
NORMAN SUSDAT
PubChem 6430159
ChemSpider 4935502.0