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
    4.0379    0.2848   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0489   -0.4630   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8922    0.1467    0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677   -0.1411   -0.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101    0.3815    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4475    1.0822    1.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292    0.1469   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937    0.8463    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052   -1.3577   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578    1.3678   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9220   -0.1517   -1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1150   -1.5299   -0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799   -0.2181    1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9811    1.2529    0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8357    0.4420   -1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7594    1.9504    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7408    0.5302    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9156    0.5285    0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1398   -1.6093   -0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9891   -1.5544    0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3365   -1.9351   -0.7923 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