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
    2.6415    1.8307    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440    0.8529   -0.5821 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4859   -0.2919    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054   -0.4503    1.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467   -1.3098   -0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846   -1.5885   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798   -2.8021    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   -0.5195    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6484   -0.7774    0.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200    0.7795   -0.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2971    1.7615   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.8565   -0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515    1.6945    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3228    1.6998    1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297   -2.2628   -0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569   -1.0072   -1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091   -3.0699    0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1555   -3.6035    0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1267    1.7256   -0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8584    2.7936   -0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829    1.6882    0.8787 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