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
   -4.0161    0.7893    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6288    0.9888    0.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648    0.1931    0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0751   -0.7703    1.3436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161    0.4044    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467   -0.6720   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495   -1.6812   -0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896   -0.5775   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121   -1.4622   -1.1085 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432    0.4681    0.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0490    0.5704   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3469    0.5606    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5097    1.7593   -0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3989   -0.0422   -0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908    0.3931    1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623    1.3586    0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508   -2.4401   -1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3149   -1.7539   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4977   -0.3495   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907    0.7906    0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    1.4725   -0.7472 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