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
   -2.3751    1.7632   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2532    0.9790    0.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739   -0.3416    0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6475   -0.7902    0.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843   -1.2331    1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993   -1.5698    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682   -2.8114   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061   -0.5228   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561   -0.8457   -1.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858    0.8096   -0.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0597    1.8570   -0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0559    1.8779    0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0511    2.7380   -0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9138    1.2244   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047   -2.2004    1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1234   -0.7337    2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041   -3.0694   -1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1813   -3.5827    0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7058    1.5039   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7158    2.2941    0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539    2.6535   -1.0214 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