Allyl hexanoate

ID: ALA2229585

Cas Number: 123-68-2

PubChem CID: 31266

Product Number: S41656, Order Now?

Max Phase: Preclinical

Molecular Formula: C9H16O2

Molecular Weight: 156.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCOC(=O)CCCCC

Standard InChI:  InChI=1S/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3

Standard InChI Key:  RCSBILYQLVXLJG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 11 10  0  0  0  0  0  0  0  0999 V2000
    9.5876   -5.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4047   -5.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8133   -6.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8133   -4.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6305   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0391   -7.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8563   -7.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1790   -4.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3618   -4.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9532   -4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360   -4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2229585

   Allyl hexanoate

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 156.22

Molecular Weight (Monoisotopic): 156.1150

AlogP: 2.30

#Rotatable Bonds: 6

Polar Surface Area: 26.30

Molecular Species: ┄

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.69

CX LogD: 2.69

Aromatic Rings: ┄

Heavy Atoms: 11

QED Weighted: 0.33

Np Likeness Score: 0.32

References

1. Escribà M, Barbut M, Eras J, Canela R, Avilla J, Balcells M..  (2009)  Synthesis of allyl esters of fatty acids and their ovicidal effect on Cydia pomonella (L.).,  57  (11): [PMID:19489625] [10.1021/jf900097j]

2. Giner M, Avilla J, De Zutter N, Ameye M, Balcells M, Smagghe G..  (2013)  Insecticidal and repellent action of allyl esters against Acyrthosiphon pisum (Hemiptera: Aphididae) and Tribolium castaneum (Coleoptera: Tenebrionidae),  47  [10.1016/j.indcrop.2013.02.019]

Source

Source(1):

• Scientific Literature