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
   -4.5740   -0.6515   -0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7873    0.6340   -0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597    0.4344   -0.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0736    0.0405    1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9792   -0.1591    1.8793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6656   -0.1350    1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322    0.0864    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6443   -0.0935    0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547   -0.4561    1.8427 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589    0.1097   -0.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393   -0.0805    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368    0.2093   -1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5311   -0.4940   -1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988   -1.5105   -0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8453   -0.7567    0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7684    0.9214   -1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2298    1.4578   -0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948   -0.4506    2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1057    0.3988   -0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3176    0.6170    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2169   -1.0967    0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9032   -0.5735   -1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5542    1.1497   -1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552    0.3988   -0.6475 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