Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6051851

Structure

InChI Key XFPXWDJICXBWRU-UHFFFAOYSA-N
Smiles CC(C)CCCC(C)CCOC(C)=O
InChI
InChI=1S/C12H24O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h10-11H,5-9H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H24O2
Molecular Weight 200.18
AlogP 3.4
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 20780-49-8
NORMAN SUSDAT
PubChem 30249
ChemSpider 28090.0