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
    3.6099    0.6411    0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    1.3866    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4655    0.4385   -0.3468 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250   -0.5408   -1.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201   -0.5281   -1.7268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640   -1.5127   -1.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544   -1.6453   -1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022   -0.8761   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339    0.1103    0.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593   -1.2268   -0.1454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3002   -0.4817    0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4340    0.9610    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1036    1.2940    1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212   -0.2703    1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3678    0.3962   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7612    1.9974   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486    2.0203    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294   -2.2751   -2.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -2.4847   -1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813   -0.5533    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3242   -0.9424    0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356    1.2887   -0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143    1.6127    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4872    1.1902    0.1630 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