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
   -4.6046   -0.5660    1.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4296    0.0106   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1299   -0.2552   -0.7367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9787    0.1773   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0530    0.8473    0.9341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6894   -0.1409   -0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4223    0.2745   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7185   -0.0518   -0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831   -0.7219   -1.7032 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8770    0.3618   -0.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1799    0.0945   -0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1443    0.7489    0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6441   -0.9701    1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4427    0.2812    1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9133   -1.3991    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414   -0.5000   -0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6624    1.0813   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6319   -0.7189   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4076    0.8569    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4187   -0.9685   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3119    0.6235   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7249    1.7304    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1714    0.0959    1.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1612    0.8555    0.0055 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