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
    3.4564    1.9098    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462    1.3860   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306    0.1949   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5585    0.3857   -0.4669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008   -0.6793   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201   -1.7562    0.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7667   -0.5867   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3745   -1.9186   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3219    0.5156    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429    1.4801    1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.7785    0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590    1.8294   -1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3402   -0.6474   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407   -0.0619    0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0336   -0.3031   -1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3603   -2.0804   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776   -2.7031   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194   -2.0262    0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1874    0.9994   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4876    1.2133    0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6172    0.0701    1.4358 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