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
   -4.0030   -0.1543    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6950    0.2990    0.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117   -0.3974   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0162   -1.4963   -1.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581    0.2080   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165   -0.4880    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2702   -1.5298    1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914   -0.0382    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635   -0.6019    1.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811    1.0619   -0.4089 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7285    1.5282   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4043   -0.5102   -0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0299   -0.9879    1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6088    0.7086    0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375    1.2817   -0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067    0.1253   -1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863   -2.0567    1.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366   -1.9428    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    2.0342    0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4046    0.6647   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8522    2.2918   -1.1836 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