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
    3.4935    0.5975   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822   -0.2050   -0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949   -0.6290   -1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1864   -0.2369   -0.5912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247   -0.6217    0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4937   -1.3776    1.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206   -0.1681    1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6756   -0.6181    0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5903    1.3289    1.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3351    0.8826   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062    0.9707   -1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7009   -0.5630    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394   -1.7133   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200   -0.1255   -2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6623   -0.5729    2.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806   -0.0412   -0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364   -1.6973    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229   -0.4459    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502    1.8262    0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6546    1.6882    1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344    1.7216    2.2747 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