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
   -3.5625   -0.1020    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660   -0.3293   -0.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624    0.5274   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4495    1.4793    0.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272    0.2590   -1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792   -0.4035   -0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8843   -1.6614   -1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4377    0.3296   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525    1.4960    0.2485 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5729   -0.3019    0.4418 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734    0.4541    1.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3608    0.6220    0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    0.1918    1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0837   -1.0874    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785   -0.2637   -2.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3364    1.2912   -1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7702   -2.1091   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812   -2.2344   -1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106    0.4618    0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397   -0.0849    2.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565    1.4652    1.5289 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