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
    5.2565    0.3260   -0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622    0.0096   -0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686    0.5863    0.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573    0.4696    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325   -0.1764   -0.9110 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819    1.0811    1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182    1.0924    1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806    0.5113    0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335   -0.1267   -0.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9615    0.6160    0.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8745    0.0266   -0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2763    0.3360    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622   -0.4601    0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9171    0.5047   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2911    1.2705    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    0.3516   -1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7652   -1.1135   -0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692    1.6295    1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042    1.6376    1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7836   -1.0846   -0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7329    0.3807   -1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7015   -0.5237    0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2414    1.1784    0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9130    0.6140   -0.8343 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