Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40998154

Structure

InChI Key FHTQHJAYSZFNSI-UHFFFAOYSA-N
Smiles O=C(OC)CC(=O)CCCCCCCCC
InChI
InChI=1/C13H24O3/c1-3-4-5-6-7-8-9-10-12(14)11-13(15)16-2/h3-11H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H24O3
Molecular Weight 228.17
AlogP 3.26
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 43.37
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 76835-64-8
NORMAN SUSDAT
PubChem 3018684