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
    2.7070    1.5811    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190    0.9167   -0.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207   -0.4580   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2794   -1.0677    0.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5220   -1.2019   -1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262   -1.4698   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1040   -2.7157   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757   -0.4157    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380   -0.6765    0.7846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743    0.9348    0.0171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212    1.9515    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4693    1.5430    1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6912    1.0525    0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122    2.6009   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543   -0.6683   -2.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015   -2.1552   -1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -3.5099   -0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0167   -2.9760    0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6574    2.3805   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280    1.5597    1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5404    2.7940    0.9835 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