Structure database (LMSD)

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LM IDLMFA01030741
Common Name9E-Octadecen-12-ynoic acid
Systematic Name9E-Octadecen-12-ynoic acid
SynonymsAcetylenic acids
Exact Mass
278.2246 (neutral)    Calculate m/z:
FormulaC18H30O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
Alternative ClassesOctadecanoids[FA02]
AbbrevFA 18:3
LIPIDAT ID5791
PubChem CID6122992
PlantFA ID10089
InChIKeySAOSKFBYQJLQOS-MDZDMXLPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b10-9+
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SMILES
C(CCCCCCC/C=C/CC#CCCCCC)(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms20Rings0Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
326.98Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP5.33Molar
Refractivity
85.63