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
    4.4176   -0.5929    0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6690   -0.1053    1.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893   -0.3007    1.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552    0.3198    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3283    1.0384   -0.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    0.1255    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    0.7098   -0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304    0.4761   -0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4367    1.0254   -1.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5641   -0.3293   -0.1441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9451   -0.5714   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3457   -1.5004    0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2935    1.5883   -1.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3955   -1.0364    0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.3240   -0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6569    0.3001   -0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9231    0.9792    1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192   -0.6340    2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325   -0.5053    0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5404    0.3813   -0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2189   -0.9715   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0787   -1.0122    1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7828   -2.4092    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4822   -1.7795    1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6781    2.4548   -1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643    2.0229   -2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    1.0619   -2.3456 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