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
    4.6373   -0.1030    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9349    0.8175    1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113    1.0565    0.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187    0.0113    0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230   -1.1483    0.8370 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3492    0.2581    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973   -0.7287   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8549   -0.4910   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6265   -1.4740   -0.6659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529    0.7515   -0.8292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6726    0.9828   -1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6552    0.5026   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0988   -0.1442   -0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7066    0.2311    0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6071   -1.1438    0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4694    1.7897    1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    0.3578    2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257    1.2607   -0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661   -1.7334    0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8450    2.0631   -1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8689    0.4149   -2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4362   -0.1629   -0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0884    1.3629    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0962   -0.0919    0.5072 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