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
    5.0315    1.1593   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818    1.3754    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8659    0.2454   -0.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717    0.1298   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923    1.1394    0.4525 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7541   -1.0471   -0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4987   -1.2959   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296   -0.4946    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3273    0.6320    0.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754   -0.9178    0.2408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8825   -0.0935    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9648    1.2127    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147   -2.6555   -0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4580    2.1388   -0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0691    0.4645   -1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5810    0.7127    0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200    2.3148   -0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5788    1.5268    1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4143   -1.8248   -1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6221    0.1538    1.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8246   -0.6713    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0352    1.5443    0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868    1.9607    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6677    1.0031   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5605   -3.0773   -0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7506   -2.3752   -1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1779   -3.2607   -1.2723 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