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
    3.2697    1.2901   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4666    0.2838   -0.8304 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082   -0.1476   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940    0.3652    0.8921 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4450   -1.1903   -0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325   -1.4759    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9405   -2.6874    0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6652   -0.4003    0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6659   -0.6320    1.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4998    0.8909   -0.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4494    1.9127    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7663    2.2722   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688    1.3490   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3975    1.0793    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384   -0.8326   -1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012   -2.1386   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897   -2.9215    1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2616   -3.5022    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6585    1.8452    1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3878    1.7768   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0046    2.8633   -0.1268 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