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
    4.2842    0.4542    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298    0.8292    0.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8727    0.0711   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1311   -1.0127   -0.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825    0.4496    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935   -0.3059   -0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032    0.0504   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2711    1.1044    0.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762   -0.7887   -0.7127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2683   -0.5171   -0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398    1.2777   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4005   -0.4122   -0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6429    0.0619    1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359    1.3735    0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245   -1.2305   -0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7462   -1.4855   -0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6820   -0.0812   -1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4544    0.1617    0.2563 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