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
    4.0661   -0.3069   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9527   -0.7160   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935    0.2002   -0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616   -0.2996   -0.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891    0.4930   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    1.6086   -0.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407    0.0559    0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    1.1452    0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1589   -1.2447   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1113    0.6860    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9585   -0.9184    0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -1.7010   -1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    0.3565   -1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771    1.2021   -0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6054   -0.1341    1.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614    1.2186    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2852    2.1328    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4001    0.9364   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2590   -1.3910   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008   -1.2585   -1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527   -2.0652    0.5598 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