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
    2.6393    1.3780   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838    0.7031   -0.7418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931   -0.6592   -0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598   -1.3413   -0.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2090   -1.4228   -1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8538   -1.4573   -0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401   -2.5856    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4797   -0.2205    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807   -0.2196    1.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0925    1.0094   -0.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7416    2.1743    0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0459    2.0126   -1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3849    0.6141    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076    1.9613    0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104   -0.8847   -2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427   -2.4161   -1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328   -2.6535    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430   -3.4933   -0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072    2.5421    0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7764    2.9606   -0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8078    1.9983    0.4109 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