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
   -4.3100   -0.1107   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9983   -0.6699   -0.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994    0.1640   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213    1.4113   -0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512   -0.3781   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274    0.3860   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739   -0.1837   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9876   -1.4336   -0.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0075    0.5872   -0.1223 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3249    0.0695   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2773    0.9883    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9620   -0.5889    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7505   -0.1796   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112   -1.4458   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522    1.4514   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8384    0.6197    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597   -0.9955    0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097    0.3085   -0.9909 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