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
    3.3514   -1.3192    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -0.3684   -0.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3615    0.0774   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054   -0.3721    1.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6241    1.0594   -0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807    1.4393   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985    2.6961    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279    0.4681    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8069    0.8382    0.5814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935   -0.8780   -0.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6629   -1.7555    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441   -1.4597    1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4160   -1.0493    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1974   -2.2965   -0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390    1.9745   -0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653    0.6767   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370    2.9847    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.4541   -0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3009   -2.7844   -0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8835   -1.8065    1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543   -1.5790   -0.5774 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