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
    4.6899    0.2955    0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1609    0.5101   -0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7759    0.7640   -0.8819 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120   -0.0901   -0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2092   -1.1979    0.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846    0.1997   -0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5158   -0.6550   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434   -0.3132   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3248    0.7806   -0.6127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295   -1.1731    0.3331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3079   -0.8227    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4967    0.4483    1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7085   -0.7754    0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910    0.9351    1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7646    0.6174    0.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4336   -0.3931   -1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623    1.4063   -1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633    1.1399   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754   -1.5832    0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5645   -0.6117   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9142   -1.6548    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3915    1.3623    0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5160    0.4028    1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7760    0.4082    1.8883 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