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
    3.7550    1.0470    0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8832    0.3528   -0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749   -0.4853    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504   -0.1031    0.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5121   -0.7797    0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404   -1.7511    1.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247   -0.4781    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2885    0.9424    0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3151   -0.6243   -1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344    1.0048    1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4944    1.6614   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    0.4157   -1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0674   -1.5516    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105   -0.4162    1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902   -1.1443    0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    0.9406    1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960    1.5934    0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576    1.3455    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6326   -1.3236   -1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745    0.3669   -1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3441   -1.0134   -1.1663 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