Structure Database (LMSD)
Common Name
Ethyl 18-bromo-8E,17E,19Z-tricosatrien-4,6-diynoate
Systematic Name
Ethyl 18-bromo-8E,17E,19Z-tricosatrien-4,6-diynoate
Synonyms
LM ID
LMFA01090108
Formula
C25H35O2Br
Exact Mass
Calculate m/z
446.182041
Status
Active
3D model of Ethyl 18-bromo-8E,17E,19Z-tricosatrien-4,6-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
Phakellia carduus
(#1161168)
Demospongiae
(#6042)
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)
GHVRQXGOEFTAJV-MDCZTPBQSA-N
InChi (Click to copy)
InChI=1S/C25H35BrO2/c1-3-5-18-21-24(26)22-19-16-14-12-10-8-6-7-9-11-13-15-17-20-23-25(27)28-4-2/h7,9,18,21-22H,3-6,8,10,12,14,16,19-20,23H2,1-2H3/b9-7+,21-18-,24-22+
SMILES (Click to copy)
C(CCC#CC#C/C=C/CCCCCCC/C=C(/Br)\C=C/CCC)(=O)OCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
28
Rings
0
Aromatic Rings
0
Rotatable Bonds
15
Van der Waals Molecular Volume
456.80
Topological Polar Surface Area
26.30
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
7.54
Molar Refractivity
124.43
Admin
Created at
-
Updated at
6th Jun 2022