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
    3.5935    1.7837   -0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937    0.9455   -1.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9837    0.0832   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    0.0724    0.9852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8443   -0.8277   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911   -0.2578    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810    0.8827    0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306   -0.9804   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7364   -2.0800   -0.6633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8252   -0.4556    0.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0688   -1.1300    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4421    1.0706   -0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3532    2.3419    0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9413    2.4214   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0923   -1.8231    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690   -1.0615   -1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2894    1.3364    1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784    1.4000    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -0.3135    0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3622   -1.5677    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0745   -1.8408   -0.5172 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