Keyword(s): Human Metabolites
Molecule Category Free-form
UNII K45WEG8WYL
EPA CompTox DTXSID2058122

Structure

InChI Key YUGWDVYLFSETPE-JLHYYAGUSA-N
Smiles CCC=C(/C)C(OC(=O)C1C(C=C(C)C)C1(C)C)C#C
InChI
InChI=1S/C18H26O2/c1-8-10-13(5)15(9-2)20-17(19)16-14(11-12(3)4)18(16,6)7/h2,10-11,14-16H,8H2,1,3-7H3/b13-10+

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H26O2
Molecular Weight 274.19
AlogP 4.13
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 26.3
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 54406-48-3
NORMAN SUSDAT
FDA SRS K45WEG8WYL
PubChem 6434488
ChemSpider 4939400.0