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
    5.2676    0.0422    0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468    0.2893   -0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9439   -0.0356    0.1951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7556    0.0978   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8006    0.5008   -1.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669   -0.2108    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6200   -0.0681   -0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9591   -0.3592   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0996   -0.7752    1.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1040   -0.2078   -0.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4052   -0.4808   -0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7643    0.3559    0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1187    0.8033    1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2323    0.2202    0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1177   -0.9694    0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.3000   -1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1821    1.3819   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619   -0.5667    1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769    0.2803   -1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1180   -0.2279   -1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5532   -1.5797   -0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8286    0.7923    1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3896    1.2225    0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2840   -0.2055    1.6331 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