Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 79P6KS9Y5Z
EPA CompTox DTXSID0041357

Structure

InChI Key OPCRGEVPIBLWAY-QNRZBPGKSA-N
Smiles CCCCCC=C/C=C/C(=O)OCC
InChI
InChI=1S/C12H20O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-11H,3-7H2,1-2H3/b9-8-,11-10+

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H20O2
Molecular Weight 196.15
AlogP 3.24
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 3025-30-7
NORMAN SUSDAT
FDA SRS 79P6KS9Y5Z
PubChem 5281162
ChemSpider 4444602.0