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

Structure

InChI Key YBWGMVNKXYDKBJ-UHFFFAOYSA-N
Smiles CCCC(CCOC(C)=O)C(C)CC
InChI
InChI=1S/C12H24O2/c1-5-7-12(10(3)6-2)8-9-14-11(4)13/h10,12H,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 68478-36-4
NORMAN SUSDAT
PubChem 109395
ChemSpider 98355.0