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
    3.2529   -3.3814    0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221   -2.0745    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355   -2.1365    0.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062   -1.0359    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9724   -0.0294   -0.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9932   -1.1317    0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424   -0.2497    0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577    1.0808   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9371    1.7777   -0.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7534    1.7263   -0.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8008    3.0577   -1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5298    3.5304   -1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452   -0.6568    0.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336   -4.1956    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3305   -3.3566    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986   -3.5027    1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908   -1.2229    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7360   -1.9408   -0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922   -2.1094    1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241    3.7007   -0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812    3.1711   -1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755    4.2297   -2.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329    4.1231   -0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761    2.7187   -1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9496   -0.6981    0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6924    0.2037    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3237   -1.5978    1.4923 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