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
    4.1202    0.6702   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556    0.9055    0.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742   -0.0514   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491   -1.0558   -0.7058 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625    0.1985    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108   -0.8047   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830   -1.9200   -0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0423   -0.4931   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456   -1.2945   -0.3225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4122    0.6798    0.6217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7356    1.0299    0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4630    1.2451   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3572   -0.4104   -0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6767    1.1404    0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792    1.2243   -0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017    0.4134    1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5641   -2.2917   -1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233   -2.5776   -1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4764    0.6119    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8524    2.1519    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0216    0.6282    1.9241 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