Monomers

Dimethyl citraconate

Identifiers

IUPAC name
dimethyl (E)-2-methylbut-2-enedioate
InchI
InChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h4H,1-3H3/b5-4+
InchI Key
WQEXBUQDXKPVHR-SNAWJCMRSA-N
SMILES
COC(=O)/C=C(/C(=O)OC)\C
Canonical SMILES
CC(=CC(=O)OC)C(=O)OC
Isomeric SMILES
C/C(=C\C(=O)OC)/C(=O)OC
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C7H10O4
Heavy Atom Count
11
Molecular Weight
158.153
Exact Molecular Weight
158.0579
Valence Electrons
62
Radical Electrons
0
tPSA
52.6
MolLogP
0.2787
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

 21 20  0  0  0  0  0  0  0  0999 V2000
    1.9218   -2.3770    0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049   -1.1995    0.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109    0.0699    0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9270    0.1125    1.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494    1.3076    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1474    1.5094   -0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1818    0.5440   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150    0.9837   -0.8819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1050   -0.8117   -0.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814   -1.6670   -0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5280    2.9739   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137   -2.4994    1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926   -3.2434    0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445   -2.2572    0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718    2.2125    0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212   -1.8478   -1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1110   -1.0841   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976   -2.5972   -0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161    2.9919   -1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648    3.5937   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968    3.2851    0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  6 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  5 15  1  0
 10 16  1  0
 10 17  1  0
 10 18  1  0
 11 19  1  0
 11 20  1  0
 11 21  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers