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
    4.3305    0.4645    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.7556    0.5146 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9279    0.0535   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2806   -0.7702   -0.9696 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5688    0.4020    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551   -0.2791   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886   -1.1787   -1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100    0.1152    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394    0.9930    1.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0433   -0.4594   -0.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3060   -0.0480    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0306    0.6509    0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.0779   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4236   -0.6395   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898    1.5271    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764    0.2685    1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4161   -1.6325   -1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009   -1.5543   -1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4626    1.0332   -0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1123   -0.6525   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3364   -0.1272    1.2470 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