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
    4.4823    0.7316   -0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9067   -0.1114    0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5397   -0.3624    0.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5729    0.6301    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498    1.8098    0.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576    0.4063    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998   -0.7835    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501   -0.9151    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837   -2.0455   -0.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6803    0.1840    0.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0824    0.0563   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6921    1.4427    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642   -1.9834    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    0.1310   -1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3826    1.2456   -0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8182    1.5055   -1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130    0.2872    1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4196   -1.1182    0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4929    1.2965    0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4593   -0.5774    0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3634   -0.3685   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5298    1.9177   -0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1672    2.0287    0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7984    1.3864    0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650   -1.9011   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1764   -2.8890    0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547   -2.0038    1.0583 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