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
   -3.9341   -0.4473   -0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7537   -0.0121   -0.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5291   -0.5177   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001   -1.3694   -1.5516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138   -0.0934    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729   -0.5613   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009   -0.1530    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2251   -0.5922    0.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512    0.7910    1.4395 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2510    1.2089    2.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4358   -1.2272   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6244    0.4204   -0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168   -0.7831   -1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787    0.6345    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281   -1.2868   -1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2687    2.3145    2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1451    0.8007    1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2435    0.8733    3.1616 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