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
    4.3710   -0.0713   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0885   -0.6349   -0.0982 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9269    0.1819   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1644    1.3999    0.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292   -0.4907   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5783    0.3275    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447    1.6217    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8549   -0.4687    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8655   -1.7155   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0674    0.1953    0.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997   -0.5288    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.9773   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9797   -0.6158   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059   -0.1218    0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970   -1.3099    0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911   -1.0673   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168    2.0986    0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1932    2.2544    0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7384   -0.3430   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1325   -1.6176    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9358   -0.0713    0.8936 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