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
    4.6915    0.0773   -0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258   -0.1078    0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180   -0.6728    0.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979   -0.0266    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0985    1.0675   -0.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5530   -0.5572    0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885    0.0815   -0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376   -0.4794    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0362   -1.5864    0.6024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9471    0.1777   -0.4866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443   -0.3467   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6037   -0.5149    1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    1.3865   -0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2390    1.0013   -1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8021    0.1567   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3419   -0.7707   -1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0180   -0.8971    1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4321    0.8348    1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503   -1.5134    0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3072   -1.3080   -0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9468    0.3756   -0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3207    0.2486    1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9397   -1.5485    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6899   -0.3602    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3651    1.7824   -1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576    2.1505   -0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2594    1.2070   -1.7157 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