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
    4.6048    0.6189   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8918   -0.7206   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132   -0.4531   -0.1095 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257   -1.3991   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492   -2.5798   -0.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354   -1.0096   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1995    0.2311    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5867    0.6012    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155    1.7814    0.6717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5648   -0.3677    0.3344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9319   -0.0607    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4260    0.9445   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4332    0.9079    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1285    1.3295   -0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6901    0.5340   -0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071   -1.4266    0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333   -1.1783   -1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431   -1.7523   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5506    1.0140    0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353    0.3416    1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5232   -0.9938    0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859    1.9694   -0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7870    0.9896   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4640    0.6784   -0.7654 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