Monomers

Dimethyl fumarate

Identifiers

IUPAC name
dimethyl (E)-but-2-enedioate
InchI
InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+
InchI Key
LDCRTTXIJACKKU-ONEGZZNKSA-N
SMILES
COC(=O)/C=C/C(=O)OC
Canonical SMILES
COC(=O)C=CC(=O)OC
Isomeric SMILES
COC(=O)/C=C/C(=O)OC
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C6H8O4
Heavy Atom Count
10
Molecular Weight
144.126
Exact Molecular Weight
144.0423
Valence Electrons
56
Radical Electrons
0
tPSA
52.6
MolLogP
-0.1114
H Bond Acceptors
4
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0

MOL File


     RDKit          3D

 18 17  0  0  0  0  0  0  0  0999 V2000
   -3.8816   -0.2490   -1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772   -0.1859   -0.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376    0.7514    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833    1.5802    0.6635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997    0.8245    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477   -0.0159   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815    0.0571    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002    0.9334    0.8769 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923   -0.8128   -0.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -0.7285   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4508    0.3891   -0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1244    0.1318   -2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2712   -1.2810   -0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0902    1.5626    1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649   -0.7611   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4634    0.3122   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3163   -1.1084    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6014   -1.3998   -0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  5 14  1  0
  6 15  1  0
 10 16  1  0
 10 17  1  0
 10 18  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers