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
   -3.8951    1.2593   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351    1.2346   -0.5422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8284    0.0793   -0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4511   -1.0083   -0.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3988    0.0959   -1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713   -0.2574   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301   -0.5040    1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9226   -0.3107   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896   -0.0749   -1.2855 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812   -0.6339    0.9045 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0850   -0.7215    0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5498    1.4941   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2174    0.2605    0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0804    1.9733    0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0983    1.0741   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725   -0.6607   -1.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956   -0.4502    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4447   -0.7615    1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4814   -1.5284    0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4802    0.2534    0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966   -0.8133    1.9181 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