Structure Database (LMSD)
Common Name
Methyl hydrogen fumarate
Systematic Name
(2Z)-4-methoxy-4-oxobut-2-enoic acid
Synonyms
LM ID
LMFA07010962
Formula
Exact Mass
Calculate m/z
130.02661
Sum Composition
Status
Curated
3D model of Methyl 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)
NKHAVTQWNUWKEO-IHWYPQMZSA-N
InChi (Click to copy)
InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2-
SMILES (Click to copy)
O=C(/C=C\C(OC)=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
9
Rings
0
Aromatic Rings
0
Rotatable Bonds
3
Van der Waals Molecular Volume
122.30
Topological Polar Surface Area
63.60
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
4
logP
-0.20
Molar Refractivity
28.79
Admin
Created at
-
Updated at
6th Jun 2022