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
    2.6074    1.4596   -1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5278    0.8870   -2.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1984    1.4577   -1.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5282    0.4414   -1.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447   -0.0754    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0400    0.3686    0.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570   -1.1135    0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291   -0.5618    1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527   -1.6279    2.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238    1.0736   -1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285    2.3467   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321   -0.0070   -2.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983    1.6531   -2.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336    2.3458   -1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9552   -1.9632    0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8506   -1.4519    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177   -0.1043    0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469    0.1388    1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061   -0.7796    2.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353   -2.0967    1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9403   -2.3910    2.4976 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