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
   -4.7623   -0.0090   -0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9474    0.0877    0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5483    0.1211    0.2711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6079    0.2093    1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0507    0.2589    2.4583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1601    0.2439    1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3337    0.1946   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7706    0.2317   -0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1885    0.1810   -1.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7109    0.3196    0.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0873    0.3489    0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4889   -0.9095   -0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3402    0.9467   -0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5529   -0.8088   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1054   -0.1397   -1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282   -0.7249    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1727    1.0526    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5105    0.3134    1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772    0.1249   -1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6647    0.4253    1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162    1.2069   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5606   -1.1184   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247   -0.8208   -1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969   -1.7354   -0.0451 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