Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3SS174B1Y9
EPA CompTox DTXSID9042049

Structure

InChI Key FYQGBXGJFWXIPP-UEVLXMDPSA-N
Smiles CCOC(=O)C=C(/C)C=CCC(C)CCCC(C)C
InChI
InChI=1S/C17H30O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8,12-15H,6-7,9-11H2,1-5H3/b12-8+,16-13+

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H30O2
Molecular Weight 266.22
AlogP 4.9
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 26.3
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 41096-46-2
NORMAN SUSDAT
FDA SRS 3SS174B1Y9
PubChem 5372477
ChemSpider 4522732.0