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
    0.2143    2.7679    3.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091    2.3356    1.7542 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1777    1.0118    1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063    0.3015    2.3066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1043    0.4578    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1772   -0.7954   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1372   -1.2976   -1.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1226   -2.4854   -1.8112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183   -0.5070   -2.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386   -0.9382   -3.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990   -1.7321    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313    2.8739    3.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2037    2.1140    3.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1874    3.8038    3.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558    1.0758   -0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1150   -1.1421   -4.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279   -1.8027   -3.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5476   -0.0656   -4.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1878   -1.8808    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011   -1.3833    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9275   -2.7118    0.2837 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