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
   -4.2281   -0.1966   -0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0170    0.7760    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587    0.4481    1.1893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135    0.3187    0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5091    0.5318   -0.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5895   -0.0171    1.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6741   -0.1822    1.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859   -0.0659    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8550    0.2200   -0.8234 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746   -0.2757    0.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4880   -0.1585   -1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418   -0.4507   -0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0576   -0.9164   -0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5682    0.3736   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540   -0.7816   -1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9259    1.8160   -0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9342    0.7908    0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276   -0.1610    2.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258   -0.4505    2.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3563    0.8483   -1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175   -0.8962   -1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0534   -1.5636   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5739    0.0487   -1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1369   -0.0558    0.3305 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