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
    3.4203    0.9354   -0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837    0.1756   -0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    0.7760    0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603    0.6165    0.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2079   -0.6397    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5506   -1.6338    0.5452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352   -0.8428    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101   -0.1817   -1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5250   -0.3015    1.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0329    0.5130   -1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5008    1.9875   -0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257   -0.8912   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302    0.2888    1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680    1.8617    0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642   -1.9018    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307    0.9046   -1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8833   -0.6868   -1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1303   -0.3784   -1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5572   -0.2741    0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138    0.6780    1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4742   -1.0051    2.0942 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