5-oxo-ODE   

GtoPdb Ligand ID: 6164

Synonyms: 5-oxo-(6E,8Z)-octadecadienoic acid
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 14
Topological polar surface area 54.37
Molecular weight 294.22
XLogP 5.87
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES CCCCCCCCCC=CC=CC(=O)CCCC(=O)O
Isomeric SMILES CCCCCCCCC/C=C\C=C\C(=O)CCCC(=O)O
InChI InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10-,14-12+
InChI Key YVWMHFYOIJMUMN-HSINTONASA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
(6E,8Z)-5-oxooctadeca-6,8-dienoic acid
Synonyms
5-oxo-(6E,8Z)-octadecadienoic acid
Database Links
CAS Registry No. 1021188-25-9 (source: Scifinder)
GtoPdb PubChem SID 178102785
PubChem CID 71751402
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