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
    3.6553    0.7396    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465   -0.0678   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115    0.1942   -1.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3687    0.3588   -0.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975   -0.6620   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3544   -1.7173   -0.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805   -0.5951    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077   -0.3492   -0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9350    0.4795    1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066    1.6297   -0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3669    0.6080    0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955   -0.9415    0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894    1.1546   -1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022   -0.5825   -2.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9750   -1.5609    0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9785   -1.3381   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4877    0.2108   -0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0705    0.2119   -1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545    1.4466    0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782    0.1078    2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321    0.6730    1.2477 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