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
    4.6205    0.3416    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0734    0.8264   -0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812    0.9465   -0.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857   -0.0658   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311   -1.2156   -0.0989 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597    0.1348   -0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505   -0.7824   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9725   -0.4920   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8354   -1.3863   -0.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4771    0.7832   -0.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8556    1.0689   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5754    0.7795    0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218   -2.1691    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7420    0.3357    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4051    1.0784    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263   -0.6281    1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4720    0.2104   -1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4976    1.8518   -0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133    1.1546   -0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349    2.1735   -0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3710    0.5800   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0502    1.2298    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5749    1.2939    0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7223   -0.3147    0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102   -2.8483    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777   -2.6110   -0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930   -2.2758    1.0264 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