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
   -4.5180    1.1257    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0875   -0.1402    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933   -0.2533    0.8609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8065   -0.2662   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2952   -0.1689   -1.3513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664   -0.3846   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276   -0.3906   -1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695   -0.5058   -0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5720   -0.5055   -2.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5355   -0.6196    0.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9432   -0.7274    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5683    0.4861   -0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2139    2.0436    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6219    1.0889   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1008    1.2611   -0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5603   -0.9824    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5161   -0.1159    1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909   -0.4699    0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083   -0.3063   -2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746   -0.8468    1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2760   -1.6149   -0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9494    1.4009   -0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5851    0.5896    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6960    0.3028   -1.4742 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