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
   -3.8015    1.4664    0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3950    1.5136    0.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7048    0.3242    0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4203   -0.7112    0.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2568    0.3201    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623   -0.7488   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017   -0.6562   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5649   -1.6796   -0.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412    0.5473   -0.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9380    0.7073   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514   -2.0534   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1221    2.5290    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1415    0.8538    1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2982    1.1281   -0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2491    1.2665    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4673   -0.2405    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2325    1.1026   -1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3286    1.4559    0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4609   -2.8653   -0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7990   -2.2821    0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -1.9775   -1.1027 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