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
    4.6198    0.1684    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402   -0.6320   -0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298   -0.2008   -1.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8579   -0.3190   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581   -0.8251    0.7592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020    0.0981   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980   -0.0411    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    0.3677   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0989    0.8742   -1.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8547    0.1997    0.7428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1792    0.5874    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6511   -0.1902   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830   -0.3691    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204    0.3639    0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    1.1716    0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2286   -1.7239   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9618   -0.5220   -1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669    0.5402   -1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618   -0.4857    1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2411    1.6898    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8374    0.3826    1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8368   -0.7695   -1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0104    0.5247   -1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4682   -0.8900   -0.4736 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