9-(Hexyloxy)nonanoic acid

ID: ALA2397322

PubChem CID: 71723584

Max Phase: Preclinical

Molecular Formula: C15H30O3

Molecular Weight: 258.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCOCCCCCCCCC(=O)O

Standard InChI:  InChI=1S/C15H30O3/c1-2-3-4-10-13-18-14-11-8-6-5-7-9-12-15(16)17/h2-14H2,1H3,(H,16,17)

Standard InChI Key:  FWPBSFXTRWSMSN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 17  0  0  0  0  0  0  0  0999 V2000
    6.3168  -10.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3168  -11.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081  -11.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8995  -11.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1908  -11.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4821  -11.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735  -11.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648  -11.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3561  -11.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475  -11.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0626  -11.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737  -11.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848  -11.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877  -11.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988  -11.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6099  -11.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081   -9.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0255   -9.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  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
  1 17  2  0
  1 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2397322

   9-Hexoxynonanoic acid

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: 258.40

Molecular Weight (Monoisotopic): 258.2195

AlogP: 4.40

#Rotatable Bonds: 14

Polar Surface Area: 46.53

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.83

CX Basic pKa: ┄

CX LogP: 4.56

CX LogD: 2.04

Aromatic Rings: ┄

Heavy Atoms: 18

QED Weighted: 0.47

Np Likeness Score: 0.23

References

1. Marshall AJ, Lin JM, Grey A, Reid IR, Cornish J, Denny WA..  (2013)  Long-chain triazolyl acids as inhibitors of osteoclastogenesis.,  21  (14): [PMID:23726411] [10.1016/j.bmc.2013.05.013]

Source

Source(1):

• Scientific Literature