Keyword(s): Human Metabolites
Molecule Category Free-form
UNII IJA6BV46A7
EPA CompTox DTXSID30885185

Structure

InChI Key MMCDSVCBSAMNPL-UHFFFAOYSA-N
Smiles CCCCCCC/C=C/CCC=O
InChI
InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h8-9,12H,2-7,10-11H2,1H3/b9-8+

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 21944-98-9
NORMAN SUSDAT
FDA SRS IJA6BV46A7
PubChem 121780
ChemSpider 4935505.0