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
   -3.6289    1.6967    1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3977    2.1567    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6381    1.0874   -0.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0697    0.1425   -1.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2857    0.2688   -1.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2748   -0.9458   -1.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542   -1.2596   -1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278   -0.6410   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876    0.3757    0.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361   -1.1437   -0.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1709   -0.5104    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4792   -1.2697    0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958    2.5100    1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053    0.8005    1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5012    1.5743    0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7517    2.6904    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6856    2.8873   -0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958   -1.6346   -2.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3613   -2.1766   -1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201   -0.4812    1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991    0.5274    0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3242   -2.3568    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9311   -1.0645   -0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -0.8713    1.2658 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