Structure Database (LMSD)
Common Name
Type III cyanolipid 18:3 ester
Systematic Name
(3-cyano-2-methylprop-2E-en-1-yl) 9Z,12Z,15Z-octadecatrienoate
Synonyms
- Octadec-9Z,12Z,15Z-trienoic acid, 3-cyano-2-methyl-2-propen-1-yl ester
3D model of Type III cyanolipid 18:3 ester
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)
ZDNHCXMAEKVLGG-MPFYFTGJSA-N
InChi (Click to copy)
InChI=1S/C23H35NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25)26-21-22(2)19-20-24/h4-5,7-8,10-11,19H,3,6,9,12-18,21H2,1-2H3/b5-4-,8-7-,11-10-,22-19+
SMILES (Click to copy)
C(OC/C(/C)=C/C#N)(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
0
Aromatic Rings
0
Rotatable Bonds
16
Van der Waals Molecular Volume
416.56
Topological Polar Surface Area
50.09
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
3
logP
6.87
Molar Refractivity
110.08
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Updated at
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