Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01070039
Common Name5S,6S-epoxy-7-undecynoic acid
Systematic Name5S,6S-epoxy-undec-7-ynoic acid
Synonyms-
Exact Mass
196.1099 (neutral)    Calculate m/z:
FormulaC11H16O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassEpoxy fatty acids [FA0107]
Alternative ClassesUnsaturated fatty acids[FA0103]
PubChem CID137323805
InChIKeyQHOHOFWVHHZVOP-UWVGGRQHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C11H16O3/c1-2-3-4-6-9-10(14-9)7-5-8-11(12)13/h9-10H,2-3,5,7-8H2,1H3,(H,12,13)/t9-,10-/m0/s1
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SMILES
C([C@@H]1O[C@H]1C#CCCC)CCC(O)=O
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StatusActive
ReferencesEpoxy Acetylenic Lipids: Their analogues and derivatives. Dmitry V. Kuklev and Valery Dembitsky. Progress in Lipid Research, Volume 56, 2014, pp. 67-91.

https://www.sciencedirect.com/science/article/pii/S0163782714000423
Calculated physicochemical properties (?):
 Heavy Atoms14Rings1Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
204.95Topological Polar
Surface Area
49.83Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP2.38Molar
Refractivity
53.86