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
   -4.3979    0.1505    1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9373    0.0873    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5235   -0.0106    0.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9147   -0.0792   -1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6236   -0.0541   -2.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4605   -0.1817   -1.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679   -0.2151   -0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931   -0.3165   -0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361   -0.3729   -1.7470 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234   -0.3567    0.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1176   -0.4574    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414    0.6735   -0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1672   -0.1480    1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3505    0.7245    1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695   -0.8817    1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716    0.7121    2.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4420   -0.7546   -0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2826    1.0277   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0345   -0.2329   -2.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3344   -1.4072   -0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6181   -0.4925    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8182    1.2300   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2558    1.3639   -0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3078    0.2872   -1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748   -0.1251    1.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925    0.8387    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207   -1.0091    1.2529 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