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
    4.5270   -0.3018   -0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8022    0.6970    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    0.3957    0.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8748   -0.7717    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496   -1.6723    1.0986 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623   -1.0130    0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775   -0.1088    0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046   -0.3948    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200   -1.4989    0.6775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419    0.5205   -0.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1008    0.1622   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5635   -0.1484    1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0819    1.1911   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078   -1.2538   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9071   -0.4834   -1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5392    0.0586   -0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2300    0.6576    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    1.7314   -0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -1.9875    1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234   -0.7569   -0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7600    0.9261   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4422    0.4724    1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7306    0.1462    1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7372   -1.2294    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789    1.8280   -0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217    1.8068    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033    1.0271   -1.1618 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