Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01070035
Common Namemethyl 10-acetoxy-8,9-epoxy-2Z-decen-4,6-diynoate
Systematic Namemethyl 10-acetoxy-8,9-epoxy-2Z-decen-4,6-diynoate
Synonyms-
Exact Mass
248.0685 (neutral)    Calculate m/z:
FormulaC13H12O5
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassEpoxy fatty acids [FA0107]
Alternative ClassesUnsaturated fatty acids[FA0103]
PubChem CID-
InChIKeyBNQDPVXVNJANSG-VURMDHGXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C13H12O5/c1-10(14)17-9-12-11(18-12)7-5-3-4-6-8-13(15)16-2/h6,8,11-12H,9
H2,1-2H3/b8-6-
SMILESC(=C/C#CC#CC1OC1COC(C)=O)/C(=O)OC
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 Atoms18Rings1Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
246.57Topological Polar
Surface Area
65.13Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
5
 logP0.91Molar
Refractivity
63.52