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
   -3.9445    1.3018   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5185    1.3971   -0.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7349    0.2556   -0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218   -0.8524   -0.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2782    0.3322    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062   -0.7144    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420   -0.5628    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261   -1.5368    0.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801    0.7092    0.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8723    0.9077    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0814   -2.0623    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2552    0.3210   -0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3755    2.1207   -0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3078    1.4047    0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    1.3190    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4557   -0.0299    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1718    1.4807    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    1.5590   -0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291   -2.8397    0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689   -2.2970   -0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488   -2.2135    0.9946 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