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
    4.5665    0.1098    0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8774    0.8443   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4936    0.6520   -0.4808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626   -0.6432   -0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8016   -1.5733   -0.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5260   -0.8705   -0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621    0.0901   -0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -0.2204   -0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2271   -1.3765   -0.7307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939    0.8108   -0.4727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0934    0.6332   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5851   -0.2689    0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7880   -0.0634    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9671   -0.8644    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3409    0.7785    1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0605    1.9384   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3759    0.5531   -1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881   -1.8824   -0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059    1.0986   -0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4116    0.1472   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569    1.6359   -0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8787   -0.3585    1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5429    0.1245    1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8051   -1.2949    0.2494 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