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
    5.0604    0.1729   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9726   -0.1372    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6672    0.0714    0.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031   -0.1942    0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855   -0.5897    2.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2613   -0.0068    0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046   -0.2501    1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539   -0.0548    0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1147   -0.2958    1.4363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133    0.3737   -0.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7029    0.5745   -1.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5323   -0.6868   -1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4185   -0.7860   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9053    0.6856    0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7408    0.8142   -1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169    0.4799    1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9772   -1.2160    0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0697    0.3361   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6196   -0.5882    2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5875    0.9434   -2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2249    1.3297   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9351   -1.5932   -1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243   -0.8009   -0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2654   -0.5927   -1.9712 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