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
    3.0810    0.2319    1.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    0.7243    0.6687 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083    0.1377    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458   -0.9080    0.6243 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996    0.7638   -1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -0.0200   -1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088   -0.5513   -2.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6263   -0.2142   -0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6211   -0.8757   -1.0787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6879    0.3084    0.5942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8050    0.1159    1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132   -0.0655    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300   -0.6941    2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1792    1.0248    2.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847    1.8031   -0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572    0.7901   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694   -1.1192   -3.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.3986   -3.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4748    0.9987    1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3711   -0.7948    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5271    0.0665    2.5105 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