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
   -4.1973    0.9266    2.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9734    0.5768    3.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665    0.8248    2.4424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258    0.2269    1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761   -0.5529    0.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1400    0.4920    0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850   -0.0775   -0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4516    0.1755   -1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680    0.9676   -0.6806 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841   -0.4186   -2.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814   -0.2259   -3.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -0.6302   -2.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5432    0.1463    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0329    1.2880    2.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9465    1.8106    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0890   -0.4852    3.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052    1.1848    4.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681    1.1719    1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172   -0.7531   -1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958    0.8080   -3.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611   -0.8889   -3.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9862   -0.9289   -2.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9066   -1.5329   -1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5396    0.1934   -1.6363 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