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
   -3.9429    1.2340    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5597    1.1321   -0.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7490    0.1211    0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3187   -0.7293    1.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295    0.0385   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286   -0.9312    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494   -1.0357    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034   -1.9871    0.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020   -0.1224   -0.6426 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621   -0.1766   -0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2598    2.3168    0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2191    0.7483    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5346    0.7517   -0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736    0.8186   -0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0494   -1.6606    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3854    0.7866   -0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3905   -1.0585   -0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9679   -0.2465   -2.0837 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