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
    4.1027    1.1197   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9852   -0.1652   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -1.0464   -0.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6920   -0.6588   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4074    0.4798   -0.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952   -1.5216    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5554   -1.3759    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630   -0.2180    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9800    0.8505   -0.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515   -0.2078    0.6330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5779    0.8945    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6019    1.2275   -1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794   -2.5552    1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066    1.8364   -0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1089    0.9208    1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0832    1.5870   -0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7713    0.0802   -1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9734   -0.6629   -0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254   -2.5169    0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6061    0.6003    0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3088    1.7959    0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7324    1.8508   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5123    1.8019   -1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748    0.3113   -1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781   -2.2316    2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   -3.4718    1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2659   -2.6656    0.7469 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