Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0071966

Structure

InChI Key UGEOLDGWHXDZBP-UHFFFAOYSA-N
Smiles CCOC(CCCCC(C)C)OCC
InChI
InChI=1S/C12H26O2/c1-5-13-12(14-6-2)10-8-7-9-11(3)4/h11-12H,5-10H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H26O2
Molecular Weight 202.19
AlogP 3.6
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 69178-43-4
NORMAN SUSDAT
PubChem 112252
ChemSpider 100623.0