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
   -4.5629    0.4369   -0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9262   -0.8673   -0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5144   -0.7971   -0.9883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7551   -0.4850    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3010   -0.2412    1.2000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209   -0.4379    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4017   -0.1358    1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8527   -0.0792    0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104    0.2049    2.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524   -0.3369   -0.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9674   -0.2796   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015    1.1289    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9076    0.3844    0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492    1.2919   -0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4038    0.6988   -1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224   -1.6767   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3059   -1.1766   -1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1686   -0.6412   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682    0.0762    2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3943   -1.0425    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823   -0.5051   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6258    1.8803   -0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3160    1.4350   -0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6645    1.1647    1.2183 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