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
    3.3548    0.5382   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5832   -0.4973   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9018   -0.6719    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -0.7327    1.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723    0.2946    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092    1.3238    0.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658    0.1198    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4324    1.3123   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0419   -1.1589   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8519    0.6548   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366    1.3344    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4452   -1.2514   -0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    0.0852    1.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135   -1.6742    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1626   -0.0045    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739    1.9920   -0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190    0.9486   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834    1.9319    0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1769   -1.8379   -0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9190   -1.7002    0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1663   -1.0068   -1.4153 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