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
    4.6676    0.7369   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    0.1197    1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041    0.3142    1.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360   -0.1661    0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -0.7737   -0.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240    0.0408    0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4879   -0.3939   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205   -0.1709    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692    0.4551    1.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810   -0.6241   -0.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2743   -0.4433   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6020    1.0244   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900   -1.1312   -1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1669    1.6871   -0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5543    0.0317   -0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7632    0.9391   -0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7080    0.6338    2.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4567   -0.9402    1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1103    0.5772    1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7608   -0.9320   -1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6414   -1.0019    0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5275    1.3456    0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6209    1.1981   -0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8862    1.5451   -1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529   -0.5313   -1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089   -1.4764   -1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -2.0639   -0.9487 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