Allyl tetradecanoate

ID: ALA2229589

Cas Number: 45236-96-2

PubChem CID: 3016443

Max Phase: Preclinical

Molecular Formula: C17H32O2

Molecular Weight: 268.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCOC(=O)CCCCCCCCCCCCC

Standard InChI:  InChI=1S/C17H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16-4-2/h4H,2-3,5-16H2,1H3

Standard InChI Key:  FFXFQWSEFSLIKK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 18  0  0  0  0  0  0  0  0999 V2000
    9.1212  -12.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9384  -12.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3470  -13.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3470  -11.9835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1642  -13.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5727  -14.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3899  -14.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7126  -11.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8954  -11.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4868  -11.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6696  -11.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2610  -10.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4438  -10.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -9.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2180   -9.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8094   -9.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9922   -9.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836   -8.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665   -8.4450    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
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2229589

   ALLYL TETRADECANOATE

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: 268.44

Molecular Weight (Monoisotopic): 268.2402

AlogP: 5.42

#Rotatable Bonds: 14

Polar Surface Area: 26.30

Molecular Species: ┄

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.24

CX LogD: 6.24

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.24

Np Likeness Score: 0.24

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