3,6,9,12,15,18,21,24-octaoxahexacosane-1,26-diol

• ChemBase ID: 3206
• Molecular Formular: C18H38O10
• Molecular Mass: 414.48832
• Monoisotopic Mass: 414.24649742
• SMILES: OCCOCCOCCOCCOCCOCCOCCOCCOCCO
• Canonical SMILES: OCCOCCOCCOCCOCCOCCOCCOCCOCCO
• InChI: InChI=1S/C18H38O10/c19-1-3-21-5-7-23-9-11-25-13-15-27-17-18-28-16-14-26-12-10-24-8-6-22-4-2-20/h19-20H,1-18H2
• InChIKey: YZUUTMGDONTGTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,9,12,15,18,21,24-octaoxahexacosane-1,26-diol
• IUPAC Traditional name: @nonaethylene glycol
• Synonyms: Nonaethylene Glycol

Database IDs

• PubChem SID: 162103341
• PubChem CID: 4867

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.820126
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): -1.5844831
• LogD (pH = 7.4): -1.5844831
• Log P: -1.5844831
• Molar Refractivity: 102.9016 cm^3
• Polarizability: 40.853558 Å^3
• Polar Surface Area: 114.3 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.62
• LOG S: -3.03
• Solubility (Water): 3.84e-01 g/l

DETAILS

DrugBank - DB03538

Drug information: experimental