Keyword(s): Human Metabolites
Molecule Category Free-form
UNII LN53YFA9O0
EPA CompTox DTXSID3066508

Structure

InChI Key IEBAJFDSHJYDCK-UHFFFAOYSA-N
Smiles CCCCCCCC(=O)CC(C)C
InChI
InChI=1S/C12H24O/c1-4-5-6-7-8-9-12(13)10-11(2)3/h11H,4-10H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H24O1
Molecular Weight 184.18
AlogP 3.96
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 17.07
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 19594-40-2
NORMAN SUSDAT
FDA SRS LN53YFA9O0
PubChem 246924
ChemSpider 216119.0