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
    3.2455    0.7427   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844    0.7995   -0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037   -0.4547   -1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3189   -0.5562   -1.2585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785   -0.5665    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953   -0.4792    0.9603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334   -0.6726    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844   -0.6515    1.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4223    0.4554   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    1.6576    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323   -0.1928    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967    1.7344   -1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2801   -1.3195   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8238   -0.4043   -2.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420   -1.6604    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160   -0.3173    2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998    0.0957    2.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6052   -1.6668    2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8768    0.1223   -1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129    1.3436   -0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621    0.6851    0.4130 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