Structure Database (LMSD)
Common Name
Methyl 16,18-dibromo-15Z,17E-octadecadien-5,7-diynoate
Systematic Name
Methyl 16,18-dibromo-15Z,17E-octadecadien-5,7-diynoate
Synonyms
LM ID
LMFA01090089
Formula
C19H24O2Br2
Exact Mass
Calculate m/z
442.014302
Status
Curated
3D model of Methyl 16,18-dibromo-15Z,17E-octadecadien-5,7-diynoate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Lecanora frustulosa
(#1740662)
Lecanoromycetes
(#147547)
Natural halogenated fatty acids: their analogues and derivatives.,
Prog Lipid Res, 2002
Prog Lipid Res, 2002
Pubmed ID:
11958814
String Representations
InChiKey (Click to copy)
GBWKQJGRPRQCAJ-WUWWXPNFSA-N
InChi (Click to copy)
InChI=1S/C19H24Br2O2/c1-23-19(22)15-13-11-9-7-5-3-2-4-6-8-10-12-14-18(21)16-17-20/h14,16-17H,2,4,6,8,10-13,15H2,1H3/b17-16+,18-14-
SMILES (Click to copy)
C(CCCC#CC#CCCCCCC/C=C(\Br)/C=C/Br)(=O)OC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
23
Rings
0
Aromatic Rings
0
Rotatable Bonds
11
Van der Waals Molecular Volume
374.92
Topological Polar Surface Area
26.30
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
5.86
Molar Refractivity
104.20
Admin
Created at
-
Updated at
6th Jun 2022