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
   -4.5489    0.4393    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8885   -0.3905    1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4919   -0.1910    1.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715   -0.4974    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881   -0.9348   -0.9849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3285   -0.3217   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950    0.1392    0.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348    0.3344    0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187    0.7771    2.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282    0.0569   -0.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9488    0.2669   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779   -0.1089   -1.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1903   -0.2103   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1978    1.2255    0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7918    0.8934   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1452   -1.4729    1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3083   -0.0814    2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1910   -0.5756   -0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2499    0.3801    1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3291   -0.4351    0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997    1.2924    0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787    0.6334   -2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6795   -0.0951   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2193   -1.1239   -1.6646 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