Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50917831

Structure

InChI Key VAFVKZPVSZARCO-UHFFFAOYSA-N
Smiles O=C1C=C(CCCCCC)C(C(=O)OCC)CC1
InChI
InChI=1/C15H24O3/c1-3-5-6-7-8-12-11-13(16)9-10-14(12)15(17)18-4-2/h11,14H,3-10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H24O3
Molecular Weight 252.17
AlogP 3.43
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 43.37
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 93804-65-0
NORMAN SUSDAT
PubChem 3022450