Structure Database (LMSD)
Common Name
Type III cyanolipid 22:0 ester
Systematic Name
(3-cyano-2-methylprop-2E-en-1-yl) docosanoate
Synonyms
- Docosanoic acid, 3-cyano-2-methyl-2-propen-1-yl ester
3D model of Type III cyanolipid 22:0 ester
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)
VAZUATBVROXTAS-WNAAXNPUSA-N
InChi (Click to copy)
InChI=1S/C27H49NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(29)30-25-26(2)23-24-28/h23H,3-22,25H2,1-2H3/b26-23+
SMILES (Click to copy)
C(OC/C(/C)=C/C#N)(=O)CCCCCCCCCCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
0
Aromatic Rings
0
Rotatable Bonds
23
Van der Waals Molecular Volume
493.68
Topological Polar Surface Area
50.09
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
3
logP
9.11
Molar Refractivity
128.83
Admin
Created at
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Updated at
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