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
    3.3900    0.7885   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    0.0222    0.5773 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174   -0.3103    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8681    0.0740   -0.8916 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -1.1133    1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9122   -1.3154    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386   -2.5455    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7426   -0.1702    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494   -0.4031   -0.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3726    1.1351    0.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1822    2.2527   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8780    0.0641   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7039    1.3977   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1429    1.4052    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941   -0.6897    2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976   -2.1067    1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372   -3.3954    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837   -2.7209   -0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765    1.9313   -0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615    2.8455    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5613    2.8541   -0.7495 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