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
   -3.0103    0.7087   -0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782    0.5695    0.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3279   -0.6132    0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652   -1.6862    0.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232   -0.7167    1.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986   -1.0039    0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821   -2.0995    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5928   -0.1061   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548   -0.3630   -0.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406    1.0732   -0.6318 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770    1.8986   -1.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8980    0.1712   -0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317    0.4096   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927    1.8018   -0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147    0.1707    2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512   -1.5577    2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930   -2.3489    0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4606   -2.7964    1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504    2.4593   -2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1011    1.3323   -2.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1127    2.6968   -1.1652 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