Monomers

Allyl isobutyrate

Identifiers

IUPAC name
prop-2-enyl 2-methylpropanoate
InchI
InChI=1S/C7H12O2/c1-4-5-9-7(8)6(2)3/h4,6H,1,5H2,2-3H3
InchI Key
QNBDJTKBKITRJI-UHFFFAOYSA-N
SMILES
C=CCOC(=O)C(C)C
Canonical SMILES
CC(C)C(=O)OCC=C
Isomeric SMILES
CC(C)C(=O)OCC=C
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C7H12O2
Heavy Atom Count
9
Molecular Weight
128.171
Exact Molecular Weight
128.0837
Valence Electrons
52
Radical Electrons
0
tPSA
26.3
MolLogP
1.3716
H Bond Acceptors
2
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
    3.7879   -0.8659   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -0.4645    0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881    0.7457    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784    0.5255   -0.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -0.0013    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273   -0.3240    1.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7008   -0.1950   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964    1.1645   -0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6581   -0.8379    0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727   -0.3386   -0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3178   -1.7764    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572   -1.0496    1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311    1.4918    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5546    1.1893   -0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146   -0.8461   -1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4176    1.9535   -0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010    1.1087   -1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492    1.5086   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5681   -0.4691    1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5853   -1.9436    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6865   -0.5756    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
  9 21  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers