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

Structure

InChI Key GONDRPXUQQSJOK-WAYWQWQTSA-N
Smiles O=C(OCCCO)C=CC(=O)OCCCC
InChI
InChI=1/C11H18O5/c1-2-3-8-15-10(13)5-6-11(14)16-9-4-7-12/h5-6,12H,2-4,7-9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H18O5
Molecular Weight 230.12
AlogP 0.81
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 72.83
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 85909-47-3
NORMAN SUSDAT
PubChem 6432974