Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9071844

Structure

InChI Key JTZDGEKMDBKLAI-UHFFFAOYSA-N
Smiles CCCCCC/C=C/COC(=O)CCC
InChI
InChI=1S/C13H24O2/c1-3-5-6-7-8-9-10-12-15-13(14)11-4-2/h9-10H,3-8,11-12H2,1-2H3/b10-9+

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H24O2
Molecular Weight 212.18
AlogP 3.86
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 26.3
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 68922-00-9
NORMAN SUSDAT
PubChem 111777
ChemSpider 4896972.0