Monomers

Diethyl citraconate

Identifiers

IUPAC name
diethyl (Z)-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-SREVYHEPSA-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
    4.4283    0.8871   -0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8872   -0.4787    0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   -0.4441   -0.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7444    0.4285    0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242    1.1764    1.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3021    0.4488    0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3773   -0.2971   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222   -0.1975   -0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5299   -0.8709   -1.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4779    0.6930    0.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8643    0.8641    0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6339   -0.3798    0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065   -1.2497   -1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4816    1.4785    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7771    1.4397   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4452    0.8161   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727   -1.2362   -0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815   -0.7374    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426    1.1511    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2635    1.3354   -0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0907    1.6064    1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2900   -0.7713    1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7043   -0.0539    1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6680   -1.1175    0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227   -1.7928   -1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9813   -0.6651   -1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8778   -2.0331   -0.5374 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