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
   -4.5720   -0.4974    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437    0.8027    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382    0.6519    0.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7530   -0.0431    1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063   -0.5555    2.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263   -0.2015    1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5015    0.3034    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327    0.1414    0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4847   -0.5005    1.3368 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7157    0.7057   -0.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1105    0.6223   -0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4825   -0.8430   -0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271    1.0811   -0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1075   -1.3347    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6357   -0.3219    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6655   -0.7658   -1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2138    1.4603    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0485    1.3832   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075   -0.7624    2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5478    1.1120    0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4326    1.1629   -1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5190   -1.2370    0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716   -1.4007   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4386   -0.9136   -1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323    1.9890   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7659    0.4229   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912    1.4124   -1.4649 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