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
    3.3358    0.4004    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -0.4087    0.5217 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6869   -0.1434   -0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288    0.8349   -1.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022   -1.0202   -1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246   -0.9714   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.0802    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3253    0.2770   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762    1.3263   -0.6701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4656    0.3857    0.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547    1.6031    0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.4705    0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3306    0.2430    0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353    0.2763    2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137   -2.0639   -1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2909   -0.7210   -2.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5102   -2.9996    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592   -2.1609    0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401    2.2496   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7688    2.1736    1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2188    1.3289    1.0503 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