Structure Database (LMSD)
Common Name
Ethyl hydrogen fumarate
Systematic Name
(2Z)-4-ethoxy-4-oxobut-2-enoic acid
Synonyms
LM ID
LMFA07010876
Formula
Exact Mass
Calculate m/z
144.04226
Sum Composition
Status
Active
3D model of Ethyl hydrogen fumarate
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
String Representations
InChiKey (Click to copy)
XLYMOEINVGRTEX-ARJAWSKDSA-N
InChi (Click to copy)
InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3-
SMILES (Click to copy)
O=C(/C=C\C(OCC)=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
10
Rings
0
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
139.60
Topological Polar Surface Area
63.60
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
4
logP
0.48
Molar Refractivity
33.90
Admin
Created at
-
Updated at
6th Jun 2022