Structure database (LMSD)

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LM IDLMFA01070028
Common Name9,10-Epoxy-12-octadecynoic acid
Systematic Name9,10-Epoxy-octadec-12-ynoic acid
Synonyms3-(2-Octynyl)-oxiraneoctanoic acid
Exact Mass
294.2195 (neutral)    Calculate m/z:
FormulaC18H30O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassEpoxy fatty acids [FA0107]
Alternative ClassesUnsaturated fatty acids[FA0103], Octadecanoids[FA02]
PubChem CID129681591
PlantFA ID10444
InChIKeyWBLXRDBPMRYRBK-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)
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SMILES
C(CCCCCCCC1OC1CC#CCCCCC)(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings1Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
326.05Topological Polar
Surface Area
49.83Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP5.12Molar
Refractivity
86.17