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
    4.6532   -0.1104    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7366   -1.0311   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794   -0.7638   -0.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.4704   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741    1.3059   -1.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863    0.8228   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676   -0.0615    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804    0.3049    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737    1.4380   -0.0868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7057   -0.5734    0.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0626   -0.1994    0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6324    0.1328   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6849   -0.5671    0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7553    0.8910   -0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4189   -0.0860    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577   -1.0699   -1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9199   -2.0664    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250    1.7959   -0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171   -1.0348    0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1567    0.7169    1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5901   -1.0663    1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1084   -0.4224   -1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4439    1.2052   -0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7320   -0.0313   -0.4434 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