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
    3.7045    1.3446   -0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5381    1.0002    0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402   -0.1323    1.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908   -0.1828    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136    0.8519    0.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6042   -1.3858    0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6219   -1.6308    0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5596   -0.7745   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7517   -1.2360   -0.3824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453    0.4958   -0.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3555    1.2355   -1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5176    1.3928   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554   -3.0007    0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236    1.8543   -1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6301    1.9742   -0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9079    0.4389   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0997    1.9179    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5507    0.8213    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238   -2.2285    1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6585    0.7111   -2.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364    2.2463   -1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9201    2.4287   -0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1939    1.1962    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2834    0.6385   -0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0579   -3.2586    0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -3.0117    1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420   -3.7066    0.6506 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