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
   -4.6779    0.1522   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8246   -0.8500    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4518   -0.6455    0.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8517    0.5663    0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958    1.4471    1.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486    0.8624    0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755   -0.0217   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789    0.3102   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488    1.4457    0.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865   -0.5867   -0.7867 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0214   -0.2430   -0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7326    0.1236    0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1132   -1.3564   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6147   -0.3393   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8533    1.0266    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1015    0.5020   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0897   -0.8055    1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0917   -1.8597    0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0870    1.8580    0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409   -1.1439   -1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    0.5839   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3621   -0.4332    1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7999   -0.1581    0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7273    1.2256    0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487   -1.9434   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5105   -1.9159    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8935   -1.2935   -1.2158 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