Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80198671

Structure

InChI Key DOLFPCDDMUMIMR-UHFFFAOYSA-N
Smiles CCCCCCCCC(=O)OCCCC
InChI
InChI=1S/C13H26O2/c1-3-5-7-8-9-10-11-13(14)15-12-6-4-2/h3-12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H26O2
Molecular Weight 214.19
AlogP 4.08
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 26.3
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 50623-57-9
NORMAN SUSDAT
PubChem 39742
ChemSpider 36339.0