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
    5.0585    1.0165    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0474   -0.0708    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284    0.3779    0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6529   -0.4874    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688   -1.6699    0.4322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893   -0.0942   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7338   -0.9231   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587   -0.4273   -0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299   -1.2131   -0.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3154    0.8747   -0.8335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949    1.3728   -1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4902    1.2228    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789   -2.3361    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6651    1.9164   -0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4038    1.3163    1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9691    0.6613   -0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2764   -0.8420   -0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0811   -0.5656    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1414    0.9378   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0784    0.8287   -1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4899    2.4496   -1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1799    2.0929    0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0733    0.3022    0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8966    1.2762    1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1703   -2.3276    1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812   -2.7820    0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0896   -2.9072   -0.4056 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