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
    3.5927   -0.8582   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6416    0.0462   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296    0.3087    0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707    0.0835    0.5146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465    0.7169   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1923    1.5718   -1.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784    0.4042   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4964    0.7268    0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026   -1.0710   -0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3016   -1.1007   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151   -1.4342    0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618    0.5801   -1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067    1.3396    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637   -0.3662    1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2142    0.9623   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5562    0.4612    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313    0.1938    1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3329    1.8072    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2177   -1.7078   -0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315   -1.2855   -2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9680   -1.3787   -0.4638 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