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
   -4.5350    0.4083    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8729   -0.7775   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672   -0.7181   -0.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051    0.2704   -0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2805    1.2104   -1.5306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2330    0.2976   -0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4036   -0.6759   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8475   -0.6858   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405   -1.6186    0.4551 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453    0.3563   -0.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9534    0.3755   -0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3548    0.4145    0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3988    0.3542    1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423    1.3730   -0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6184    0.3438   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2583   -0.8728   -1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2138   -1.6832    0.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356    1.0847   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1480   -1.4842    0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3799   -0.5338   -1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2961    1.3040   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    0.1919    1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1205   -0.3691    1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7018    1.4344    1.0402 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