8-[2-(2-Methoxyethoxy)ethoxy]octanoic acid

ID: ALA2397325

PubChem CID: 71723586

Max Phase: Preclinical

Molecular Formula: C13H26O5

Molecular Weight: 262.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCOCCOCCCCCCCC(=O)O

Standard InChI:  InChI=1S/C13H26O5/c1-16-9-10-18-12-11-17-8-6-4-2-3-5-7-13(14)15/h2-12H2,1H3,(H,14,15)

Standard InChI Key:  AGSKIYCUDCEVNJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 17  0  0  0  0  0  0  0  0999 V2000
    4.4307  -14.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307  -15.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7220  -15.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133  -15.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047  -15.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5960  -15.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873  -15.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787  -15.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5348  -15.9116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2459  -15.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9488  -15.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6599  -15.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3710  -15.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0738  -15.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7849  -15.9116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4960  -15.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7220  -14.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1393  -14.2750    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:

   

   ALA2397325

   8-[2-(2-Methoxyethoxy)ethoxy]octanoic 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: 262.35

Molecular Weight (Monoisotopic): 262.1780

AlogP: 2.09

#Rotatable Bonds: 14

Polar Surface Area: 64.99

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.63

CX Basic pKa: ┄

CX LogP: 1.81

CX LogD: -0.89

Aromatic Rings: ┄

Heavy Atoms: 18

QED Weighted: 0.49

Np Likeness Score: -0.05

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