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
   -3.5999    0.6044   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930    0.0222   -0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7174   -0.9170    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3942   -0.5100    0.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4463   -0.3126   -0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067   -0.5016   -1.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    0.1160   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978   -0.9398    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099    1.4432    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1932    1.2977   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9233    0.3613    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954    0.2931   -1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065   -1.0127    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277   -1.9651   -0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647    0.2677   -1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7451   -1.5639    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1585   -1.5424   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041   -0.4454    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608    1.3783    1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8365    1.6515    0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5831    2.2751   -0.3081 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