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

Structure

InChI Key PLUQJOSTYJDNDS-UHFFFAOYSA-N
Smiles CCOC(=O)C(C)(C)c1ccc(cc1)C(=O)C1CC1
InChI
InChI=1S/C16H20O3/c1-4-19-15(18)16(2,3)13-9-7-12(8-10-13)14(17)11-5-6-11/h7-11H,4-6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H20O3
Molecular Weight 260.14
AlogP 3.12
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 43.37
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 169280-10-8
NORMAN SUSDAT
PubChem 381124096
ChemSpider 7989609.0