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
    4.0426    1.2365   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1721    0.1403    0.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7762    0.2928    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3962    1.4634   -0.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893   -0.8311    0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -0.8902    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590    0.1572    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683    1.3486   -0.1441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7400   -0.1218    0.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6983    0.9117   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874   -2.2782    0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4894    2.1829   -0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119    1.0071   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7796    1.3243    0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205   -1.7996    0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4578    0.7935    0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2090    0.8410   -1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1916    1.8943    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075   -2.3668   -0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2631   -3.0589    0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974   -2.2471    1.6103 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