Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30889269

Structure

InChI Key SUMGKDNQUWFTJW-UHFFFAOYSA-N
Smiles CCCCCCCOCC(C)CC=O
InChI
InChI=1S/C12H24O2/c1-3-4-5-6-7-10-14-11-12(2)8-9-13/h9,12H,3-8,10-11H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H24O2
Molecular Weight 200.18
AlogP 3.2
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 1093653-57-6
NORMAN SUSDAT
PubChem 57453812
ChemSpider 35308428.0