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
    3.4668    1.1134    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752    0.0941   -0.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    0.2036   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434    1.2697   -0.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264   -0.8882   -0.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964   -1.3242   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5779   -2.5881    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6914   -0.4325    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5946   -0.9022    1.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8172    0.8777   -0.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183    1.6513    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236    0.7228    1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    1.3611   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8675    1.9995    0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277   -0.6076   -1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970   -1.7503   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1887   -3.2984    0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772   -2.9428    1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193    1.2365   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0525    1.4824    1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036    2.7221    0.2085 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