Monomers

Dimethyl itaconate

Identifiers

IUPAC name
dimethyl 2-methylidenebutanedioate
InchI
InChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h1,4H2,2-3H3
InchI Key
ZWWQRMFIZFPUAA-UHFFFAOYSA-N
SMILES
COC(=O)CC(=C)C(=O)OC
Canonical SMILES
COC(=O)CC(=C)C(=O)OC
Isomeric SMILES
COC(=O)CC(=C)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
    4.3831   -0.2408   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1655    0.4218    0.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289   -0.2189   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859   -1.4195   -0.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655    0.4741    0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5734   -0.2640    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609   -1.5092   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050    0.5300    0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088    1.7331    0.6053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0600   -0.0094    0.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2550    0.7154    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8895   -0.5469    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148   -1.0985   -0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744    0.5026   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985    0.8316    1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115    1.4507   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7964   -1.8837   -0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0274   -2.2531   -0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1148    1.5476    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5207    1.1805   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0951    0.0567    0.6925 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  1  0
  6  7  2  3
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  5 15  1  0
  5 16  1  0
  7 17  1  0
  7 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