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
    3.3778    1.3382    1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977    1.7126    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789    0.6558   -0.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7386   -0.5735   -0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9935   -0.6794   -0.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850   -1.7089   -0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3960   -1.8263   -0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281   -0.8515   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5614   -1.2127    0.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905    0.4257    0.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0995    1.2987    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723    1.5355   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -3.1783   -0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3685    1.2057    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    1.9969    2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133    0.3207    1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314    2.5542    0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    2.0796   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396   -2.5946   -1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103    2.2954    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5490    0.9495    1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129    0.9136   -1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2478    2.6258   -0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1560    1.2471    0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399   -3.5710   -1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314   -3.8459   -0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0640   -3.1126   -1.1104 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