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
   -3.8484   -0.7085    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855    0.2527    0.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5957    0.1797    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431   -0.7106   -0.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6374    1.2261    0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926    1.0463    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747    2.0170   -0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4539   -0.1736    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9733   -1.1038    0.9502 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6843   -0.3848   -0.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4404   -1.5732   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5147   -0.9003    1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3531   -1.6151   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4999   -0.2337   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857    2.2041    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5154    1.1814    1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    2.9405   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404    1.8876   -1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4863   -1.3246   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4403   -1.7914    0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0458   -2.4156   -0.7647 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