Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20989601

Structure

InChI Key YBLZFSKXSXBQKF-UHFFFAOYSA-N
Smiles O=C(OCC)C(=C)CCCC(=C)C(=O)OCC
InChI
InChI=1/C13H20O4/c1-5-16-12(14)10(3)8-7-9-11(4)13(15)17-6-2/h3-9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H20O4
Molecular Weight 240.14
AlogP 2.4
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 52.6
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 69565-07-7
NORMAN SUSDAT
PubChem 3017946