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
    2.8291    0.6119   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550   -0.5714    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330   -1.5208    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6080   -1.1089   -0.2277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467   -0.0534    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2054    0.5053    1.2958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568    0.4567   -0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557    1.6202    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4021   -0.6535   -0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9885    0.9689   -0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725    1.3122    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7391   -0.8659    1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875   -1.9577    1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1372   -2.4142   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1359    0.8121   -1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771    2.4839    0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0444    1.3841    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808    1.8253   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895   -0.6778   -1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1192   -0.5015    0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9473   -1.6556   -0.4035 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