Structure Database (LMSD)
Common Name
Methyl 18-bromo-9Z,17E-octadecadien-5,7,15-triynoate
Systematic Name
Methyl 18-bromo-9Z,17E-octadecadien-5,7,15-triynoate
Synonyms
LM ID
LMFA01090126
Formula
C19H21O2Br
Exact Mass
Calculate m/z
360.072491
Status
Active
3D model of Methyl 18-bromo-9Z,17E-octadecadien-5,7,15-triynoate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
String Representations
InChiKey (Click to copy)
NJEMPHLDPZLATA-NZOCAIPOSA-N
InChi (Click to copy)
InChI=1S/C19H21BrO2/c1-22-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20/h2-3,16,18H,4,6,8,10,13,15,17H2,1H3/b3-2-,18-16+
SMILES (Click to copy)
C(CCCC#CC#C/C=C\CCCCC#C/C=C/Br)(=O)OC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
0
Aromatic Rings
0
Rotatable Bonds
8
Van der Waals Molecular Volume
350.36
Topological Polar Surface Area
26.30
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
4.37
Molar Refractivity
94.87
Admin
Created at
-
Updated at
27th Apr 2021