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
    4.1494    0.5578    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    0.8925    0.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664   -0.0409    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294   -1.2479    0.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3620    0.3043   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139   -0.5729   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118   -0.1866   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559   -1.0033   -0.1377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475    1.1558   -0.3831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6924    1.5724   -0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2946   -2.0088    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6727    1.5086    0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2889   -0.1252    1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5951    0.1123   -0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1140    1.3416   -0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8647    2.0673   -1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3736    0.6783   -0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0021    2.2102    0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183   -2.6258    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1799   -2.1630    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324   -2.4271   -0.6249 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