Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30209302

Structure

InChI Key VYZAPFCSOUVFIE-UHFFFAOYSA-N
Smiles CCCCCCCC(=O)OCC(CO)(CO)CO
InChI
InChI=1S/C13H26O5/c1-2-3-4-5-6-7-12(17)18-11-13(8-14,9-15)10-16/h14-16H,2-11H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H26O5
Molecular Weight 262.18
AlogP 0.85
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 11.0
Polar Surface Area 86.99
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 60550-73-4
NORMAN SUSDAT
PubChem 108962
ChemSpider 97988.0