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
   -4.5852   -0.2705    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9819    0.8877    0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016    0.6094    1.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390    0.4024    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2299    0.4716   -1.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3421    0.1225    0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4810   -0.0751   -0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8807   -0.3548   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296   -0.5550   -1.3307 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3572   -0.4169    0.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6883   -0.6813    1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550    0.3340    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571   -0.0267   -2.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5588   -0.0278   -0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6344   -0.4749    0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9635   -1.1761    0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1102    1.8186    0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4260    1.0382    1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163    0.0839    1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7494   -0.6448    2.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0436   -1.6779    0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6418    0.1809    1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2942    1.3553    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7637    0.1816   -0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337    1.0010   -2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.7824   -2.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952   -0.1944   -2.8198 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