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
    5.3017   -1.0756   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1975   -0.0474   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315   -0.6460   -0.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8128    0.1795   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663    1.4149   -0.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4639   -0.3287   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5794    0.4770   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270   -0.1200   -0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683   -1.3514   -0.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620    0.6659   -0.4707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3724    0.1121   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6673   -0.8997    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667    1.9402   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6311   -1.4072    0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1683   -0.6158   -0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0056   -1.9795   -0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2209    0.3867    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3565    0.7198   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480   -1.3912   -0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0740    0.9496   -0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4180   -0.4206   -1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6538   -1.9368    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6943   -0.7330    0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9656   -0.8147    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056    2.3554   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0398    2.1325    0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899    2.4339   -0.9545 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