Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30885665

Structure

InChI Key INTQBOZOCPYNQM-UHFFFAOYSA-N
Smiles O=C(OCC)C1CCC(=O)C1CCCCCC
InChI
InChI=1/C14H24O3/c1-3-5-6-7-8-11-12(9-10-13(11)15)14(16)17-4-2/h11-12H,3-10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H24O3
Molecular Weight 240.17
AlogP 3.12
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 43.37
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 37172-54-6
NORMAN SUSDAT
PubChem 169863