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
    3.7514   -0.1972    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446   -0.1183   -0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276   -1.2870   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4662   -0.9429    0.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327    0.0802   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112    0.6725   -1.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5899    0.4924    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807   -0.7129    0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1674    1.6730   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4064    0.6624    0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483   -1.1430    0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487    0.8258   -0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -1.5423   -1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640   -2.1516    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435    0.7965    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5266   -0.4900    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0442   -1.4432    1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4127   -1.1901   -0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0838    1.5428   -1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1917    1.9202    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223    2.5527    0.0880 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