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
   -3.2126   -1.0499    1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310   -0.7701   -0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508   -0.0600   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8540    0.3623    1.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491    0.2243   -1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980    1.0090   -1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428    2.1983   -1.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6674    0.4887   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932    1.1848   -0.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129   -0.7456    0.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907   -1.2262    1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2832   -1.2645    0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158   -1.9510    1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1667   -0.2320    1.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4229   -0.7642   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2688    0.7788   -2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368    2.7760   -1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122    2.6497   -2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5410   -0.5005    1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0086   -2.2285    0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760   -1.2933    2.1791 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