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
    4.1994    1.2278   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8325    1.4445   -0.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701    0.4500   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598   -0.6923   -0.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4683    0.7441    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632   -0.1686    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425    0.1717    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403    1.3517    0.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -0.7510    0.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2086   -0.4527    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207   -1.5596   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351    1.0146    0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    2.0335   -0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2737    0.3081   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529    1.7599    0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6311    0.0477   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7949   -1.3252    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2779    0.2854    1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333   -1.6548   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5852   -2.0283    0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503   -2.2064   -0.3128 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