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
    4.0095    0.5962   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5773    0.4670   -0.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549   -0.7539   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568   -1.7674   -0.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395   -1.0404   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4196    0.0179    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451    1.2594    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8574   -0.3732   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1134   -1.5523   -0.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619    0.5229    0.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2405    0.2208    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170   -0.3701   -0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063    1.0585    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3516    1.1980   -0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591   -1.5492   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2836   -1.8574    0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503    1.9736    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8364    1.6198    0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8533    1.1443    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4838   -0.4343    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4665   -0.3801   -0.8318 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