3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol

• ChemBase ID: 3221
• Molecular Formular: C18H38O9
• Molecular Mass: 398.48892
• Monoisotopic Mass: 398.2515828
• SMILES: CCOCCOCCOCCOCCOCCOCCOCCOCCO
• Canonical SMILES: OCCOCCOCCOCCOCCOCCOCCOCCOCC
• InChI: InChI=1S/C18H38O9/c1-2-20-5-6-22-9-10-24-13-14-26-17-18-27-16-15-25-12-11-23-8-7-21-4-3-19/h19H,2-18H2,1H3
• InChIKey: CUDPPTPIUWYGFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol
• IUPAC Traditional name: 3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol
• Synonyms: 2-(2-{2-[2-(2-{2-[2-(2-Ethoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethanol, Polyethyleneglycol Peg400

Database IDs

• PubChem SID: 46506675; 160966664
• PubChem CID: 657096

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.121156
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): -0.53757316
• LogD (pH = 7.4): -0.5375732
• Log P: -0.53757316
• Molar Refractivity: 101.3579 cm^3
• Polarizability: 40.177586 Å^3
• Polar Surface Area: 94.07 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.38
• LOG S: -3.23
• Solubility (Water): 2.32e-01 g/l

DETAILS

DrugBank - DB03556

Drug information: experimental