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
    2.5502    1.3918    0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6248    0.3288    1.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548   -0.6970    1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5212   -0.2848    0.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419   -0.9879    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816   -2.0646    0.7362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161   -0.5567   -0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2455    0.8187   -0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1196   -0.3782   -2.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954    1.5974   -0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3475    2.1191    0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068    0.1929    1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704   -0.7955    2.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9995   -1.6650    0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089   -1.3008   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3885    1.4967   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712    1.1417   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7416    0.7108    0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566    0.3076   -2.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836   -0.0032   -2.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154   -1.3717   -2.5411 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