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
    5.0274   -0.9517    0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7689   -1.5723    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674   -0.7049    0.2528 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4117   -1.0982   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055   -2.2189   -0.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794   -0.2212    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509   -0.5323   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661    0.3768   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096    0.0346   -0.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9490    1.6084    0.4362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0779    2.4481    0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7425    2.8330   -0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2012   -1.8425   -1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5339   -1.6112    1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962   -0.0057    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7725   -0.7309   -0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014   -2.5532    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9289   -1.7510   -1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043    0.7398    0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8098    1.8860    1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845    3.3784    1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3724    3.8418   -1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6253    2.1337   -1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8299    3.0248   -0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9524   -2.7052   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316   -1.8498   -1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2943   -1.9563   -1.2805 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