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
   -3.9231   -0.2657   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5267   -0.3031   -0.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6783    0.7559   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1921    1.7775   -1.0626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2516    0.6460   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690   -0.4394    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6948   -0.5279    0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2113   -1.5432    1.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049    0.5415    0.2025 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970    0.4445    0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3430   -1.1534    0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1769   -0.2732   -1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3037    0.6694   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3724    1.4865   -0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -1.2566    0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4393    0.4403   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1466   -0.5231    0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2701    1.3183    1.0411 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