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
   -4.5829   -0.6991   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8957    0.1893    0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010    0.0955    0.4932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083    0.4464   -0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6589    0.8631   -1.6158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4551    0.3459   -0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595   -0.0822    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -0.1634   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2496    0.1816   -1.3746 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048   -0.6076    0.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0877   -0.6592    0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5593    0.7416    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9819   -1.6214    0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4110   -0.1764   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8379   -1.0631   -1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2541    1.2315    0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1939   -0.1415    1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0641    0.6417   -1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088   -0.3862    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2676   -1.3224   -0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6688   -1.0620    1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960    1.4634    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5977    0.8661    0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5586    0.9187   -1.0755 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