Structure Database (LMSD)
Common Name
9-OxoODE
Systematic Name
9-oxo-10E,12Z-octadecadienoic acid
Synonyms
- (10E,12Z)-9-Oxooctadeca-10,12-dienoic acid
- 9-KODE
3D model of 9-OxoODE
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
LUZSWWYKKLTDHU-ZJHFMPGASA-N
InChi (Click to copy)
InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+
SMILES (Click to copy)
OC(=O)CCCCCCCC(=O)/C=C/C=C\CCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
21
Rings
0
Aromatic Rings
0
Rotatable Bonds
14
Van der Waals Molecular Volume
335.77
Topological Polar Surface Area
54.37
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
5.06
Molar Refractivity
87.38
Admin
Created at
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Updated at
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