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
   -5.1473    1.2009    0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2156    0.1105    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8949    0.5317    0.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -0.2541    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0600   -1.3394   -0.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4447    0.1969    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5855   -0.5402    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416   -0.0651    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0517    1.0494    0.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0648   -0.8358    0.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3289   -0.2913    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5842    1.0348   -0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4338   -1.8410   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0885    1.1959   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6284    2.1654    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3929    0.9646    1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3944    0.0078   -1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3838   -0.8497    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2888    1.1451    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2655   -0.0662    1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1553   -0.9787    0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7058    1.1461   -0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2413    1.0358   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1447    1.8663    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -2.2863   -0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767   -1.7413   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625   -2.5619   -0.0511 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