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
    3.0877    1.6986   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272    0.5518   -0.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500    0.1037   -0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490    0.6894   -1.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7919   -1.1081    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572   -1.5240    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303   -2.7290   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7411   -0.6847    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878   -1.0706   -0.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894    0.5747    0.7061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233    1.4936    0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8007    2.6282   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026    1.6983   -1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1892    1.5716   -0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152   -0.8312    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205   -1.9077    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7126   -3.1028   -0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -3.3852   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9898    1.4239    1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1776    2.5204    0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4278    1.3891    0.1572 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