Structure Database (LMSD)

Common Name
methyl 9,10-Epoxy-11,13-docosadiynoate
Systematic Name
methyl 9,10-Epoxy-docosa-11,13-diynoate
Synonyms
LM ID
LMFA01070038
Status
Active
Exact Mass
Calculate m/z
360.266445
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
NFNUHDOFCNVCAD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H36O3/c1-3-4-5-6-7-8-9-10-12-15-18-21-22(26-21)19-16-13-11-14-17-20-23(24)25-2/h21-22H,3-9,11,13-14,16-17,19-20H2,1-2H3
SMILES (Click to copy)
C(C1OC1C#CC#CCCCCCCCC)CCCCCCC(OC)=O

References

Reference
Epoxy 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

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 1
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 407.27
Topological Polar Surface Area 38.83
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 5.99
Molar Refractivity 107.57

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Updated at
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