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
    3.1124    1.7522   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860    0.9252   -0.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202   -0.3935    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240   -0.8391    0.4270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371   -1.3127    0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3416   -1.1358    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364    0.0655   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4584    1.1317   -0.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4398    0.1043   -0.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1115    1.3168   -0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760   -2.3258    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038    2.8130   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9439    1.4875    0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301    1.5342   -1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573   -2.3463    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029    1.8952   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335    1.8852    0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0729    1.0973   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6683   -3.1236    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0227   -1.9117    1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -2.6196   -0.3935 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