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
    3.1380    1.5062   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0120    0.6916   -0.0485 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0520   -0.6541    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -1.1941    0.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8766   -1.4376    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622   -1.0746    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600    0.2205    0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3516    1.2631    0.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3561    0.3509    0.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9891    1.6085    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317   -2.2397    0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1460    1.7123   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571    2.4737    0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0390    0.9987    0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910   -2.5249    0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5940    1.8196    1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2144    2.3495    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7246    1.4866   -0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722   -1.9816    0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -2.2175    1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191   -3.1571    0.3506 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