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
    4.0351    1.5049   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0253    0.4483    0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115   -0.5900    0.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7518   -0.3439    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    0.8257    0.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8346   -1.4013   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4457   -1.3640   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332   -0.2477   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510    0.9530   -0.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7067   -0.3935   -0.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359    0.6564   -0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7517    1.3606    0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945   -2.6961   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0564    1.9089   -0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    2.3507   -0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961    1.1091   -1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0473    0.0356    0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7172    0.8907    1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3551   -2.4075   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6189    0.2222   -0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3665    1.3588   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202    2.2724    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5494    0.6790    1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8022    1.7079    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553   -2.9096    0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505   -2.4595   -1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646   -3.4709   -0.9831 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