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
   -3.9858    1.0053   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5695    1.0121   -0.0904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925   -0.1173   -0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737   -1.2331   -0.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290   -0.0800   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096   -1.1619   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -1.0169   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956   -2.0493    0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4957    0.1983   -0.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9012    0.3518   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3724    1.5540    0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3891   -0.0368   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048    1.5297   -0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    0.8875   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336   -2.1379    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1443    1.1737    0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4392   -0.5800    0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2804    0.7005   -1.0637 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