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
   -4.6368    0.2928    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0148    1.6007    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7386    1.3024    1.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7938    0.7033    0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1592    0.4710   -1.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675    0.3693    0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4029   -0.1908   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649   -0.5279    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584   -0.2663    1.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988   -1.1172   -0.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131   -1.4460   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7446   -0.2086    0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274   -0.4887   -1.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6699    0.3320   -1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0918   -0.5824    0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6643    0.2360    0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8676    2.3082   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6042    2.0917    1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833    0.5813    1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9708   -2.2269    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628   -1.8241   -0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7775   -0.1796    1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1314    0.6722    0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7354   -0.0885   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7597   -1.2666   -1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364   -0.9532   -2.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727    0.4060   -2.1744 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