Structure Database (LMSD)
Common Name
18,18-dibromo-9E,17-octadecadien-5,7-diynoic acid
Systematic Name
18,18-dibromo-9E,17-octadecadien-5,7-diynoic acid
Synonyms
LM ID
LMFA01090120
Formula
C18H22Br2O2
Exact Mass
Calculate m/z
427.998652
Status
Curated
3D model of 18,18-dibromo-9E,17-octadecadien-5,7-diynoic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
String Representations
InChiKey (Click to copy)
BMEOSHPPYQPJIM-OWOJBTEDSA-N
InChi (Click to copy)
InChI=1S/C18H22Br2O2/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2,15H,3,5,7,9,11-14,16H2,(H,21,22)/b2-1+
SMILES (Click to copy)
C(CCCC#CC#C/C=C/CCCCCC/C=C(\Br)/Br)(=O)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
0
Aromatic Rings
0
Rotatable Bonds
10
Van der Waals Molecular Volume
357.62
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
5.78
Molar Refractivity
99.82
Admin
Created at
-
Updated at
-