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
    4.3529   -0.0444   -0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534    0.4507   -0.6566 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291   -0.2119   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1757   -1.2024    0.6052 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6416    0.3643   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5183   -0.2924    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998   -1.3404    0.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8873    0.2811   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341    1.2960   -0.8312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0285   -0.2992    0.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3249    0.2228    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9089   -0.0208   -1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3454   -1.0573    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8547    0.6225    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    0.4762   -1.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5728    1.4520   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591   -1.7472    1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423   -1.8732    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6451    0.0146   -0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0226   -0.3833    0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3933    1.2975    0.3468 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