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
    4.0690    0.4158   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159   -0.3379   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -0.3947    0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716    0.0329   -0.1865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5170    0.0448    0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837   -0.3286    1.7257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043    0.4885   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8999    0.3828    0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1145   -0.4005   -1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9249    0.4668   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1442    1.0332    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214   -0.9194   -1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817   -1.4847    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382    0.1531    1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325    1.5341   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011    1.3960    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7899   -0.0969    0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380   -0.1591    1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6912    0.0920   -2.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056   -0.5777   -1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5423   -1.3405   -1.1696 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