Monomers

Diethyl fumarate

Identifiers

IUPAC name
diethyl (E)-but-2-enedioate
InchI
InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5+
InchI Key
IEPRKVQEAMIZSS-AATRIKPKSA-N
SMILES
CCOC(=O)/C=C/C(=O)OCC
Canonical SMILES
CCOC(=O)C=CC(=O)OCC
Isomeric SMILES
CCOC(=O)/C=C/C(=O)OCC
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C8H12O4
Heavy Atom Count
12
Molecular Weight
172.18
Exact Molecular Weight
172.0736
Valence Electrons
68
Radical Electrons
0
tPSA
52.6
MolLogP
0.6688
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

 24 23  0  0  0  0  0  0  0  0999 V2000
    4.3555   -0.1925   -1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0877   -0.8398    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6908   -0.9657    0.3076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964    0.1667    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    1.2882    0.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    0.0237    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3718    1.0501    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078    0.8843    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5269    1.9156    0.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4350   -0.3224    0.7104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8352   -0.4905    0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6095    0.0175   -0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3430   -0.5185   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583   -0.5317   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3432    0.9050   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395   -0.2793    1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4911   -1.8801    0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351   -0.9545    0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726    2.0273    0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9963   -1.5906    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1844   -0.0329    1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6555    0.2345    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7140   -0.8168   -1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1552    0.9024   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  6 18  1  0
  7 19  1  0
 11 20  1  0
 11 21  1  0
 12 22  1  0
 12 23  1  0
 12 24  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers