Structure Database (LMSD)
Common Name
Type III cyanolipid 18:1(9Z) ester
Systematic Name
(3-cyano-2-methylprop-2E-en-1-yl) 9Z-octadecenoate
Synonyms
- 9Z-Octadecenoic acid, 3-cyano-2-methyl-2-propen-1-yl ester
3D model of Type III cyanolipid 18:1(9Z) 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)
OGHWYTLAMYCKTA-ZKTXIRDJSA-N
InChi (Click to copy)
InChI=1S/C23H39NO2/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/h10-11,19H,3-9,12-18,21H2,1-2H3/b11-10-,22-19+
SMILES (Click to copy)
C(OC/C(/C)=C/C#N)(=O)CCCCCCC/C=C\CCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
0
Aromatic Rings
0
Rotatable Bonds
18
Van der Waals Molecular Volume
421.84
Topological Polar Surface Area
50.09
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
3
logP
7.32
Molar Refractivity
110.27
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Created at
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Updated at
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