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
    4.3107   -1.1628    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8932    0.0184   -0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5135    0.2021   -0.5480 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992    1.1914   -1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    1.9842   -1.9175 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565    1.2502   -0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273    0.4315   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584    0.6007   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156    1.5198   -0.7078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5592   -0.2204    0.6905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9558   -0.0606    0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6885   -0.1758   -0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3289   -0.6662    0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2430   -0.9543    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5051   -2.0025   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843   -1.4525    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3886    0.9384   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2466   -0.0698   -1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    2.0614   -1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2994   -0.9169    1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2470    0.8496    1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0665   -0.5465   -1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5745   -0.8476   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0377    0.8344   -0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8509   -1.3674   -0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665   -0.2162    1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104   -1.2225    1.1679 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