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
    4.5590    0.3699    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7671    0.7794   -0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348    0.4005   -0.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0685   -0.9093   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277   -1.8063   -0.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6741   -1.2299   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2586   -0.2806   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6415   -0.6591    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9671   -1.8715    0.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6832    0.2564    0.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0178   -0.1688    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862    1.0725    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.5124    1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5105    0.9602    0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8695   -0.6811    0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672    0.2671   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7945    1.8981   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106   -2.2745    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089    0.7445   -0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539   -0.6629    1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3064   -0.9091   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8194    0.9665    0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3183    1.9172    0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0840    1.3083   -0.8486 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