Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5068942

Structure

InChI Key VTQPINQQQFJLGG-UHFFFAOYSA-N
Smiles CCCCC/C=C/C(OCC)OCC
InChI
InChI=1S/C12H24O2/c1-4-7-8-9-10-11-12(13-5-2)14-6-3/h10-12H,4-9H2,1-3H3/b11-10+

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H24O2
Molecular Weight 200.18
AlogP 3.52
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 18.46
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 54306-01-3
NORMAN SUSDAT
PubChem 108233
ChemSpider 97299.0