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
   -4.7595   -0.4819   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8912    0.6371    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5509    0.2122    0.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5163    1.0247    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8149    2.1282    0.9945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516    0.5614    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126   -0.6115   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043   -1.0201   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251   -2.1393   -0.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5433   -0.2398    0.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9103   -0.6090   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7463    0.5119    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6963   -0.3777   -1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2886   -1.4595   -0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7917   -0.4399   -0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864    0.6893    1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1035    1.5923   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407    1.2121    0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088   -1.2343   -0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1926   -0.7330   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0692   -1.5617    0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3115    1.5016    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8585    0.3579    1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7453    0.4792   -0.0294 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