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
    3.4871    1.0449   -0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215    0.1618   -0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231    0.0280    0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5331    0.2965    0.9543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125   -0.5039    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087   -1.4245   -0.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662   -0.3130    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1674    1.0542   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704   -1.3289   -0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9662    1.1899   -1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    1.6481    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760   -0.4557   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737    0.6975    1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059   -0.9976    1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216   -0.4903    1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260    1.8359   -0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851    1.0003   -1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    1.2941    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485   -2.3299   -0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007   -1.1781   -1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675   -1.2290   -0.8231 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