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
   -4.5537    0.3598   -0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8901    0.4290    0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4806    0.4979    0.5990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851   -0.5297   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4467   -1.4983   -0.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245   -0.4812   -0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646    0.5339    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8080    0.5496    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    1.5515    0.6446 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356   -0.4894   -0.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8484   -0.4407   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5414   -0.3756    0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3291   -0.4346   -0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9742    1.3485   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7731    0.1715   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2255    1.3342    1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1931   -0.5037    1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -1.3036   -0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1794    1.3333    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419   -1.3659   -1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1422    0.4034   -1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8801   -0.7079    1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9388    0.6509    0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4574   -1.0327    0.7179 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