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
   -3.8771   -0.2097    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977   -0.2230    0.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917    0.8681    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389    2.0061    0.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2732    0.6808   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2561   -0.5127   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767   -0.7763   -0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454   -1.9397   -0.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    0.2865   -0.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323    0.1389   -0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866    0.7702    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3491   -0.5378   -0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1083   -1.0192    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516    1.5390   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3895   -1.3650    0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456   -0.4344   -1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3293   -0.4184    0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488    1.1465   -0.7228 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