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
    3.4857   -0.5908   -0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -0.3467   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718    0.8657   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3913    0.6201   -0.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825   -0.0966    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117   -0.5256    1.8424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7323   -0.2976    0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0892   -1.0404   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3947    1.0834    0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042   -1.4816   -0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    0.1021   -1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910   -1.0626    0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9794    1.5385    0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203    1.4810   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1928   -0.7985    1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4092   -2.0771   -0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9870   -0.5626   -1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2442   -0.9913   -1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408    1.6652    1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4937    0.9899    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315    1.5254   -0.3060 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