Structure database (LMSD)

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LM IDLMFA01031061
Common Name13E,17-Octadecadiene-9,11-diynoic acid
Systematic Name13E,17-Octadecadiene-9,11-diynoic acid
Synonyms13,17-Octadecadiene-9,11-diynoic acid; Octadec-13t,17-en-9,11-diynoic acid;
Octadeca-13t,17-en-9,11-diynoic acid; E-13,17-Octadecadien-9,11-diynoic acid
Exact Mass
272.1776 (neutral)    Calculate m/z:
FormulaC18H24O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
Alternative ClassesOctadecanoids[FA02]
PubChem CID10355900
PlantFA ID10440
InChIKeyGYLJVPBWGZUNMB-AATRIKPKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2,5-6H,1,
3-4,11-17H2,(H,19,20)/b6-5+
SMILESC(CCCCCCCC#CC#C/C=C/CCC=C)(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms20Rings0Aromatic Rings0Rotatable Bonds10
 van der Waals
Molecular Volume
319.06Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP4.33Molar
Refractivity
84.08