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
    4.0367   -0.5235   -0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8914   -1.0544    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8203   -0.1833    0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458   -0.2593   -0.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394    0.5107    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    1.2337    1.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7232    0.5104   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250   -0.9397   -0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7463    1.3184    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690   -1.0990   -0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891    0.5328   -0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7588   -2.1246   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096   -0.4907    1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1301    0.8843    0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908    0.8713   -1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5103   -1.5606   -1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2279   -1.2215    0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587   -1.0130   -0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7684    1.1722   -0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6120    1.0450    1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4191    2.3906    0.1121 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