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
    4.3597    0.1817    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0638    0.4052    0.8204 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9315    0.0803    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578   -0.4062   -1.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5860    0.3059    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4654   -0.0072   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    0.2216    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9768    0.7150    1.5499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9247   -0.0983   -0.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2508    0.0954    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3389   -0.5889   -1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024   -0.4178    1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9197    1.1114    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2782   -0.4526   -0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160    0.7264    1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3747    1.0975    0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5557   -0.6751    0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9217   -0.0242   -0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1818   -1.5702   -1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1893    0.0806   -2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659   -0.7805   -1.9241 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