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
   -5.1555   -1.2055    0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1310   -0.4682    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8355   -0.5645    0.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7974    0.0777   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722    0.7308   -1.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4094    0.0185    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5405    0.6481   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9080    0.5808    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1885   -0.0786    1.2555 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678    1.2085   -0.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2987    1.1769    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991   -0.1919    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1556   -0.9772    0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2253   -0.8914    1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0319   -2.3057    0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1958   -0.8507   -1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4046    0.6206   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2403   -0.5581    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302    1.2118   -1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4604    1.6740    0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807    1.8035   -0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043   -0.4423   -0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982   -0.9418    0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5782   -0.2754    0.9395 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