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
   -4.2802    1.3243   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708    0.1755    0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739   -0.0110    0.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9025   -0.3093   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6479   -0.4137   -1.6529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655   -0.4878   -0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567   -0.3645    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7004   -0.5274    0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725   -0.3857    1.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -0.8270   -0.6888 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8610   -0.9614   -0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5067    0.2937   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908    1.9169   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8106    0.9191   -1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9420    1.9801    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3460   -0.7782    0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0606    0.3962    1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548   -0.7235   -1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2593   -0.1294    1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919   -1.7679    0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3029   -1.2329   -1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    0.4083    1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9437    1.1680   -0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5695    0.3378   -0.2797 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