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
    3.6072    0.5409   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374   -0.2325   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9047   -0.5587    0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631   -0.1405    1.0223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4177   -0.5875    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470   -1.3903   -0.7196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014   -0.1038    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7787    1.4176    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7640   -0.7225   -0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533    0.7653   -1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693    0.9694    0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400   -0.6166   -1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484   -0.0485    1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860   -1.6447    1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0791   -0.2978    1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741    1.8778    1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088    1.6585   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993    1.8212    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4372   -1.4289   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4642    0.0298   -1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2379   -1.3082   -1.4105 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