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
   -4.4162    0.4264    1.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0590   -0.3163   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6819   -0.1202   -0.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826   -0.5044    0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060   -1.0507    1.6442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2575   -0.2872    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039    0.2895   -0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4884    0.5199   -1.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.0717   -2.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453    0.1603   -0.3848 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664    0.4256   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7980   -0.0662    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1402   -0.2010    2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9355    1.4280    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5242    0.6039    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6408    0.1398   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3125   -1.3906    0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4958   -0.5996    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6637    0.5952   -1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390   -0.0978   -1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0453    1.5090   -0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011    0.1126    1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970    0.3909    0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520   -1.1854    0.1722 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