Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0068238

Structure

InChI Key MUWPHRMERVXBEL-UHFFFAOYSA-N
Smiles CCCCCC/C=C/C(OCC)OCC
InChI
InChI=1S/C13H26O2/c1-4-7-8-9-10-11-12-13(14-5-2)15-6-3/h11-13H,4-10H2,1-3H3/b12-11+

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H26O2
Molecular Weight 214.19
AlogP 3.91
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 18.46
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 40564-00-9
NORMAN SUSDAT
PubChem 170392
ChemSpider 4945766.0