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
    4.2665    0.0423   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350    0.4367   -0.4417 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474   -0.1951    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0910   -1.1550    0.9059 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120    0.2512   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5529   -0.3351    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8809    0.1272    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    1.0837   -0.7707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9791   -0.4894    0.5657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2617   -0.0026    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4935   -0.9805   -0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9250    0.7959   -0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4277    0.1410    0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3780    1.0774   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018   -1.1557    1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5612    0.8643    0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2068    0.3317   -0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9951   -0.8379    0.2653 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