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
   -4.3330    0.4912   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0112    0.9847   -0.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133    0.1835   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1829   -1.0034    0.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500    0.6947   -0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4815   -0.0806   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412    0.4353   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229    1.6357   -0.5110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562   -0.3188    0.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846    0.2186    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860   -1.4971    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4041   -0.5781   -0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8157    1.0237    0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9329    0.7984   -1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108    1.7274   -0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4589    0.9788    0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4662    0.6377   -1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9665   -0.6542    0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2605   -1.9961    0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820   -1.5996    1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1886   -2.0818   -0.5598 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