Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Z8K2HEA7BG
EPA CompTox DTXSID80190115

Structure

InChI Key XUTUUQIIEPJMJI-UHFFFAOYSA-N
Smiles COC(=O)C(CC=C)(CC=C)C(=O)C
InChI
InChI=1S/C11H16O3/c1-5-7-11(8-6-2,9(3)12)10(13)14-4/h5-6H,1-2,7-8H2,3-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H16O3
Molecular Weight 196.11
AlogP 1.89
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 43.37
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 3666-84-0
NORMAN SUSDAT
FDA SRS Z8K2HEA7BG
PubChem 77235
ChemSpider 69662.0