Structure Database (LMSD)
Common Name
Methyl 18-bromo-9E,15E,17E-octadecatrien-5,7-diynoate
Systematic Name
Methyl 18-bromo-9E,15E,17E-octadecatrien-5,7-diynoate
Synonyms
LM ID
LMFA01090130
Formula
C19H23O2Br
Exact Mass
Calculate m/z
362.088141
Status
Active
3D model of Methyl 18-bromo-9E,15E,17E-octadecatrien-5,7-diynoate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
YKOBJMJJNKUNFF-FRUCDINQSA-N
InChi (Click to copy)
InChI=1S/C19H23BrO2/c1-22-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20/h2-3,12,14,16,18H,4,6,8,10,13,15,17H2,1H3/b3-2+,14-12+,18-16+
SMILES (Click to copy)
C(CCCC#CC#C/C=C/CCCC/C=C/C=C/Br)(=O)OC
References
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
0
Aromatic Rings
0
Rotatable Bonds
10
Van der Waals Molecular Volume
353.00
Topological Polar Surface Area
26.30
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
4.92
Molar Refractivity
96.23
Admin
Created at
-
Updated at
27th Apr 2021