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
    4.4667   -0.8929    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9625    0.5275    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5623    0.5599    0.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145   -0.1375   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278   -0.7965   -1.6332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561   -0.0583   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506    0.6469    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994    0.7295    0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2805    1.4179    1.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5318    0.0776   -0.6760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9202    0.1598   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5194   -0.3399    0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5906   -1.5894    0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2116   -1.0677   -0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579   -1.0249    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3936    1.0115   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3027    1.1539    1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006   -0.6074   -1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.1854    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3114    1.2003   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3333   -0.4271   -1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3331    0.3612    1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6378   -0.3368    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551   -1.3890    0.8830 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