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
    4.1031    0.8392    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1725   -0.1654   -0.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004    0.0921    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5421    1.2249    0.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282   -0.9225   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4570   -0.8508   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829    0.2365    0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687    1.3440    0.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946    0.1273    0.2916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047    1.1964    0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636   -2.0832   -0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2670    0.7534    1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770    1.8656    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0540    0.7529   -0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442   -1.8929   -0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9540    1.8822    1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8453    1.7369   -0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4207    0.8428    1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6587   -2.5777    0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1289   -1.6911   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093   -2.7107   -1.2531 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