Allyl decanoate

ID: ALA2229587

Cas Number: 57856-81-2

PubChem CID: 93831

Max Phase: Preclinical

Molecular Formula: C13H24O2

Molecular Weight: 212.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCOC(=O)CCCCCCCCC

Standard InChI:  InChI=1S/C13H24O2/c1-3-5-6-7-8-9-10-11-13(14)15-12-4-2/h4H,2-3,5-12H2,1H3

Standard InChI Key:  DQVOTEHORLHPRW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 14  0  0  0  0  0  0  0  0999 V2000
   22.9804   -6.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7976   -6.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2062   -6.7747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2062   -5.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0234   -6.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4320   -7.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2492   -7.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5718   -5.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7546   -5.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3460   -4.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5288   -4.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1202   -3.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3030   -3.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8945   -3.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0773   -3.2362    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
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2229587

   ALLYL DECANOATE

Molecule Features

Natural Product: No

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: 212.33

Molecular Weight (Monoisotopic): 212.1776

AlogP: 3.86

#Rotatable Bonds: 10

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: 4.47

CX LogD: 4.47

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.31

Np Likeness Score: 0.31

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]

Source

Source(1):

• Scientific Literature