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
    3.5442   -0.9353   -0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730   -0.0481   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450    0.2821    0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6664    0.0119    1.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244    0.5812    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138    1.4004   -0.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737    0.2466    0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315   -1.2237    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6141    1.1100   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9431   -1.1865   -1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9452   -1.4191    0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    0.4266   -1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621   -0.2718    1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658    1.3693    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0859    0.4872    1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0419   -1.7782    1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0324   -1.3764   -0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649   -1.6806   -0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066    1.6812   -1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3366    0.4712   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279    1.8523    0.1852 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