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
    5.2891    0.4460    0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2433   -0.3208    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9753    0.1196    0.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -0.3958    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999   -1.2657   -0.8235 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207    0.0817    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -0.4037    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8939    0.1091    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9219    0.9900    1.4707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0661   -0.3792    0.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530    0.0287    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6031    1.4825    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6230   -1.4414   -1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430    0.7652    1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1724   -0.2351    1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5990    1.3485    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3715   -0.0852   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801   -1.4244    0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871    0.8571    1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0777   -0.5663   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5447   -0.2149    1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7223    2.0295   -0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9067    1.9757    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4355    1.6250   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989   -1.6671   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094   -1.0858   -1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1124   -2.3732   -0.6965 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