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
    4.7894   -0.4650   -0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469   -1.5523    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706   -1.5806   -0.1823 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8049   -0.5255    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    0.5132    0.5952 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695   -0.6259   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4656    0.3654   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8634    0.2196   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529   -0.8543   -0.8900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091    1.2115   -0.1577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1444    0.9807   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7518   -0.2032    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    1.6331    0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453    0.4831   -0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8469   -0.8060   -0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3929   -0.3277   -1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -1.4593    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4732   -2.5250   -0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198   -1.5473   -0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2025    0.7697   -1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7854    1.8714   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1384   -0.4574    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8101   -1.0986   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7878    0.0451    0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229    2.1117   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105    1.5061    1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8887    2.3175    0.6482 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