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
    4.5390    0.2892    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660   -0.3235   -0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859   -0.0310   -0.9191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7242   -0.4555    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1934   -1.0856    1.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283   -0.1783   -0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797   -0.5726    0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066   -0.2689    0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080   -0.6734    1.3917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814    0.4264   -0.5686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8789    0.6883   -0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3852    1.4919    0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -1.3263    1.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821    0.7307    1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0477   -0.4299    1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2668    1.1100    0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967   -1.4350   -0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6785    0.0028   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370    0.3806   -1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4532   -0.2339   -0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0322    1.2893   -1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5236    2.5629    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3218    1.0422    0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6624    1.4994    1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5244   -0.7018    2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0398   -1.5100    2.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534   -2.2880    1.7005 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