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
   -3.2189    1.4810    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3451    0.3987    0.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823   -0.3933   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765   -0.1167   -1.5632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708   -1.5237   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5493   -1.1685   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149   -1.8967   -1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162   -0.0819    0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6033    0.6022    1.2124 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    0.1894    0.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2778    1.2246    0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8331    1.2685   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553    2.4130    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9042    1.6721    1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447   -2.3407   -0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828   -1.9125    0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546   -1.6524   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7489   -2.7100   -1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315    2.1726    0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250    1.0863    0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610    1.2879    1.7887 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