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
    3.4632    0.8962    0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6141   -0.1598    0.3074 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380   -0.1369    0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211    0.8839    0.9613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4783   -1.3362    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9658   -1.2182    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5855   -2.0760    1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7747   -0.1750   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0104   -0.1176   -0.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2275    0.7777   -1.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620    1.7527   -1.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2737    1.1664    1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5128    0.5437    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3411    1.7733   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775   -2.1925    0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641   -1.5220   -1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030   -2.8552    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6709   -2.0145    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5093    2.3545   -2.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9465    1.2485   -2.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4284    2.4070   -0.9761 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