Structure Database (LMSD)
Common Name
13-OxoODE
Systematic Name
13-oxo-9,11-octadecadienoic acid
Synonyms
3D model of 13-OxoODE
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
String Representations
InChiKey (Click to copy)
JHXAZBBVQSRKJR-KDFHGORWSA-N
InChi (Click to copy)
InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7+,15-12+
SMILES (Click to copy)
C(/C=C/C(=O)CCCCC)=C\CCCCCCCC(=O)O
Other Databases
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
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Created at
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Updated at
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