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
    5.0087    1.3265   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0585    0.2065   -0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126    0.5617   -0.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6759   -0.3442   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.4721   -0.6876 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3002   -0.0380    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780   -0.9147   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610   -0.5953    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618   -1.4462    0.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3716    0.6314    0.8288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830    1.0339    1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6247    0.9830    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3701   -2.2562   -0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1166    2.0084   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7172    1.9711    0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0405    0.9288    0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968   -0.0525   -1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3675   -0.7237    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826    0.9371    0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5960    2.1180    1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0794    0.4726    2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0775    1.0614   -0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2023    0.0194    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3946    1.7881    0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173   -2.2133   -1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049   -2.8566   -0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942   -2.8295    0.1006 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