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
    3.4764    1.6607   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496    0.4077   -0.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506    0.2675   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8338    1.3333   -0.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -1.0163   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445   -1.3132   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5635   -0.4232   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364   -0.9677   -0.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5711    0.9262   -0.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7872    1.6225   -0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7862   -2.8084    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1856    1.7188   -1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704    1.8186    0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699    2.5002   -0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913   -1.9117    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8135    2.1888   -1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6702    0.9570   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9356    2.4008    0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6360   -2.8071    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474   -3.2194   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0464   -3.3351    0.5721 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