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
    3.4691    0.9461   -1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    0.1965   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -0.7095   -1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3021   -0.3979   -0.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896   -0.4298    0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787   -0.7399    1.4310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958   -0.1085    0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590    1.3007    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5256   -1.1017    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4673    0.8764   -2.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1685    1.6106   -0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5815    0.2484    0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511   -0.7100   -2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053   -1.7784   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721   -0.1942    1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.9670    1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965    1.2701   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672    1.7086   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1600   -2.1162    0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793   -0.9288   -1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5534   -0.9093    0.4603 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