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
   -4.2023    0.3060    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0804   -0.5462    0.3778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7585   -0.0930    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7167    1.1179   -0.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6475   -0.9838    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6127   -0.7741    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420    0.4595   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851    1.5561   -0.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6487    0.4817   -0.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323    1.6726   -0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5517   -1.9546    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7479    0.4105    1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8610   -0.1649   -0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8954    1.3114   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9338   -2.0286    0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4736    2.2732    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2932    1.3908   -1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637    2.2285   -1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604   -1.8287   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0204   -2.8493   -0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597   -1.9852    1.3936 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