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
    4.6570   -0.1252    0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756   -0.2408   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611   -0.7664   -0.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8928   -0.0723   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1592    1.0008    0.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219   -0.5059   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4418    0.2046    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8499   -0.1971    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2185   -1.2319   -0.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862    0.5987    0.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1666    0.3628    0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7879    0.2983   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1399    0.8594    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7743   -0.2503    1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4460   -0.8838    1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9630   -0.9847   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3785    0.7478   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2387   -1.4156   -0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667    1.1130    0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6411    1.2114    1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095   -0.5560    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8720    0.5054   -0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3782    1.0628   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6897   -0.7347   -1.0582 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