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
   -4.5632    0.0171   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0089    0.6183    0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6546    0.9753    0.6721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360   -0.0337    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1282   -1.2161    0.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    0.2715    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339   -0.6575   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9159   -0.3193   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402   -1.2035   -0.7598 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204    0.9923   -0.3039 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6504    1.4188   -0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6002    0.7208    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031   -2.0560   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3978   -1.0726   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6616    0.1694   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0738    0.5143   -1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1089   -0.1169    1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5328    1.5598    1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0375    1.3224    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550    2.5203   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9834    1.3467   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979    0.4209    1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4617    1.4073    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368   -0.1574   -0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926   -2.7107   -0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6068   -2.2286   -1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485   -2.5031    0.5885 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