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
    3.4015    0.4641    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345   -0.0549   -0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371   -1.2084   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2594   -0.8902   -0.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455    0.1426    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279    0.7723    1.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5573    0.5604    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719    0.9977   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3021   -0.6675    1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    0.0500    1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062    1.2984   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644    0.3952   -1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214   -2.0955   -0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9837   -1.4672    0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6598    1.3306    1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0972    0.4339   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516    0.7769   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3681    2.0878   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3585   -0.6535    1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294   -1.5575    0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2075   -0.7148    2.4994 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