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
   -3.9904    0.1237    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015    0.3856    0.5127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552    0.3230   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775    0.0107   -1.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    0.6130   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107   -0.5836   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505   -1.7688   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504   -0.4423   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938   -1.4558    0.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759    0.7884   -0.0830 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9674    0.9456    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5725    1.0366    0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1748   -0.6918    1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2365   -0.1884   -0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285    1.1710   -1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1036    1.2934    0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110   -1.8676   -0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -2.6621   -0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4187   -0.0752    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632    1.6006   -0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546    1.4441    1.0500 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