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
   -4.1371    0.0189   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457    0.5437    0.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8023    0.3699   -0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466   -0.2628   -1.7878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4505    0.9056   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179   -0.1466   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143   -1.3913   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857    0.2422    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677    1.4315    0.1537 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.7061    0.5799 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1931   -0.2871    0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6692    0.6400   -0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1151   -1.0071   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6946    0.0488    0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738    1.4270   -1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5319    1.6596    0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7778   -2.1950    0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9071   -1.6370   -0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3920   -0.2940    1.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8823   -0.9585    0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3853    0.7407    0.4386 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