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
    3.2336    1.2279   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162    0.0805    0.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031   -0.1551   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5720    0.6636   -0.9852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5617   -1.4031    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4272   -1.0912    1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751   -1.5865    2.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913   -0.2520    0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3928   -0.0246    1.9308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929    0.3295   -0.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9845    1.1374   -0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963    0.9137   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8737    1.6446   -1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081    2.0055    0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302   -1.9019   -0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3116   -2.1048    0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9481   -1.3998    3.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5840   -2.2168    2.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6049    1.9317   -1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4972    1.5882    0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7765    0.6131   -1.1187 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