Allyl octadecanoate

ID: ALA2229590

Cas Number: 6289-31-2

PubChem CID: 80500

Product Number: A694720, Order Now?

Max Phase: Preclinical

Molecular Formula: C21H40O2

Molecular Weight: 324.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCOC(=O)CCCCCCCCCCCCCCCCC

Standard InChI:  InChI=1S/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2/h4H,2-3,5-20H2,1H3

Standard InChI Key:  HPCIWDZYMSZAEZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 22  0  0  0  0  0  0  0  0999 V2000
   32.0809  -15.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8981  -15.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3067  -16.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3067  -14.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.1239  -16.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5325  -16.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3497  -16.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6724  -14.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8552  -14.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4466  -14.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6294  -14.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2208  -13.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4036  -13.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9950  -12.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1778  -12.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7692  -11.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9520  -11.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5434  -11.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7262  -11.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3176  -10.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5004  -10.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0918   -9.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2747   -9.8154    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
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2229590

   Allyl stearate

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: 324.55

Molecular Weight (Monoisotopic): 324.3028

AlogP: 6.98

#Rotatable Bonds: 18

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: 8.02

CX LogD: 8.02

Aromatic Rings: ┄

Heavy Atoms: 23

QED Weighted: 0.15

Np Likeness Score: 0.20

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