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
    3.4166    0.9938   -0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1215    0.4680   -0.3387 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9145   -0.8567   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876   -1.5722    0.0228 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490   -1.4937    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5581   -1.0388    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806    0.3144   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2054    1.2637   -0.3386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487    0.6757   -0.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659    2.0077   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981   -2.0142    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0949    0.1347   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4413    1.7167   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262    1.5236    0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241   -2.5982    0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892    2.5750   -0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5772    1.9768   -1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1893    2.4902    0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0907   -1.7041    1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3225   -3.0540    0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500   -1.8083   -0.3432 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