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
    2.5440   -1.8821    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105   -0.8243    0.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952    0.3265    0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117    0.4395    1.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    1.4885    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2786    1.2902   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824    2.1038   -1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2267    0.2029    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019   -0.6164    1.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209    0.0096   -0.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2384   -1.0648   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217   -2.1804   -0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315   -2.7527    0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508   -1.5608    0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5939    1.6941    1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4735    2.3594    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063    2.9125   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083    2.0163   -1.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2493   -1.6428   -1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9381   -1.6822    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2639   -0.6367   -0.4188 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