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
   -4.6684   -0.0466   -0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297    0.7796    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6621    1.0456    0.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096    0.0074    0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1921   -1.1414    0.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080    0.3050    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5721   -0.6538   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855   -0.3090   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7989   -1.2588   -0.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040    0.9943   -0.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854    1.3057   -0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5945    0.7581    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518   -2.0620    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0944   -0.0700   -1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8580   -1.0993   -0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6848    0.3527   -0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5395    1.7644    0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2149    0.2956    1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493    1.3379   -0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1025    0.7971   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    2.4077   -0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0164    0.7730    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5271    1.3767    0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9265   -0.2640    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769   -2.3614   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3036   -2.2790    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0311   -2.7557   -0.1149 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