Monomers

Diethyl mesaconate

Identifiers

IUPAC name
diethyl (E)-2-methylbut-2-enedioate
InchI
InChI=1S/C9H14O4/c1-4-12-8(10)6-7(3)9(11)13-5-2/h6H,4-5H2,1-3H3/b7-6+
InchI Key
YPTLFOZCUOHVFO-VOTSOKGWSA-N
SMILES
CCOC(=O)/C=C(/C(=O)OCC)\C
Canonical SMILES
CCOC(=O)C=C(C)C(=O)OCC
Isomeric SMILES
CCOC(=O)/C=C(\C)/C(=O)OCC
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C9H14O4
Heavy Atom Count
13
Molecular Weight
186.207
Exact Molecular Weight
186.0892
Valence Electrons
74
Radical Electrons
0
tPSA
52.6
MolLogP
1.0589
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

 27 26  0  0  0  0  0  0  0  0999 V2000
   -4.4368    0.6838   -0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744   -0.3836    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4864   -0.2315    0.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6215   -1.0104    0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0822   -1.9517    1.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834   -0.7955    0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4029    0.1591    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353    0.3052    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3652    1.2412   -0.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6571   -0.5298    0.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0472   -0.2697    0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5093   -0.4022   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833    1.0888   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8833    1.6549   -0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3300    0.3993   -1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5218    0.8068   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2006   -1.3607   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3645   -0.2950    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4427   -1.4622    1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2245    0.7984    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6163   -0.9121    1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1813    0.4383   -0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1518   -1.3183   -0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6867   -0.5480   -1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727    1.7740   -1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9013    0.4629   -1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1237    1.6577   -0.0877 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
  7 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  6 19  1  0
 11 20  1  0
 11 21  1  0
 12 22  1  0
 12 23  1  0
 12 24  1  0
 13 25  1  0
 13 26  1  0
 13 27  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers