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
    3.9745    0.2616    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865   -0.4434    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8288   -0.8084   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228   -0.2878    0.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700   -0.5358   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132   -1.2269   -1.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770   -0.0054    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0072   -0.4098   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880    1.5251    0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019    0.5548   -0.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461    0.5450    0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0055   -0.7677    1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7558   -1.9117   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240   -0.3716   -1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0204   -0.2976    1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801    0.1874   -1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9505   -1.4809   -0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9570   -0.1463    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171    1.9797    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101    1.8440    0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551    1.7957   -0.7001 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