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
   -3.9293    0.0734   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5360    0.2102   -0.0768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6948   -0.8553   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1743   -1.9762   -0.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682   -0.6705   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272    0.5291    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768    0.7561    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    1.8881    0.3854 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882   -0.2724   -0.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9956   -0.0084    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3021    0.8292   -0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4341    0.3245    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2792   -0.9249   -0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3907   -1.5089   -0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077    1.3857    0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1664    1.0568   -0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2964   -0.1210    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5284   -0.7154   -0.6404 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