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
   -4.9500    0.5618    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0397   -0.2856   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049    0.0040    0.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6041   -0.5997   -0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8498   -1.4258   -1.4658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334   -0.3349   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7513   -0.9445   -0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1099   -0.6755   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642   -1.2382   -0.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630    0.2194    0.7089 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920    0.4718    1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5396    1.0190   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0269    0.3784    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6616    1.6244    0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6854    0.3536    1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1711   -0.0335   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2622   -1.3667   -0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619    0.3699    0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5098   -1.6479   -1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7443    1.1828    1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324   -0.4983    1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3986    1.5418    0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    0.2273   -0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9658    1.7544   -0.6162 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