Keyword(s): Human Metabolites
Molecule Category Free-form
UNII CF5RIO6PQE
EPA CompTox DTXSID50886053

Structure

InChI Key UQPLEMTXCSYMEK-VQHVLOKHSA-N
Smiles CCCCCC(=O)OCC=CCCC
InChI
InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h7,9H,3-6,8,10-11H2,1-2H3/b9-7+

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H22O2
Molecular Weight 198.16
AlogP 3.47
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 53398-86-0
NORMAN SUSDAT
FDA SRS CF5RIO6PQE
PubChem 5352973
ChemSpider 4509759.0