Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9044954

Structure

InChI Key ORIJKRXMXFORNS-UHFFFAOYSA-N
Smiles O=C(OCCCOCCCOCCCOC)C=C
InChI
InChI=1/C13H24O5/c1-3-13(14)18-12-6-11-17-10-5-9-16-8-4-7-15-2/h3H,1,4-12H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H24O5
Molecular Weight 260.16
AlogP 1.57
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 13.0
Polar Surface Area 53.99
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 54398-08-2
NORMAN SUSDAT
PubChem 4184941