Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ZS4VG3QVA4
EPA CompTox DTXSID50234914

Structure

InChI Key BICXXVISHWTVBS-MDZDMXLPSA-N
Smiles COC(=O)C=C(C)CC(=O)C1CCCCC1
InChI
InChI=1S/C13H20O3/c1-10(9-13(15)16-2)8-12(14)11-6-4-3-5-7-11/h9,11H,3-8H2,1-2H3/b10-9+

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H20O3
Molecular Weight 224.14
AlogP 2.65
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 43.37
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 85650-93-7
NORMAN SUSDAT
FDA SRS ZS4VG3QVA4
PubChem 14698632
ChemSpider 21165094.0