2,5,8,11,14-pentaoxahexadecan-16-ol

• ChemBase ID: 1807
• Molecular Formular: C11H24O6
• Molecular Mass: 252.30466
• Monoisotopic Mass: 252.15728849
• SMILES: COCCOCCOCCOCCOCCO
• Canonical SMILES: COCCOCCOCCOCCOCCO
• InChI: InChI=1S/C11H24O6/c1-13-4-5-15-8-9-17-11-10-16-7-6-14-3-2-12/h12H,2-11H2,1H3
• InChIKey: SLNYBUIEAMRFSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,8,11,14-pentaoxahexadecan-16-ol
• IUPAC Traditional name: 2,5,8,11,14-pentaoxahexadecan-16-ol
• Synonyms: 2-(2-{2-[2-(2-Methoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethanol

Database IDs

• PubChem SID: 160965263; 46507262
• PubChem CID: 90255

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.121156
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7534546
• LogD (pH = 7.4): -0.7534546
• Log P: -0.7534546
• Molar Refractivity: 63.4788 cm^3
• Polarizability: 25.173359 Å^3
• Polar Surface Area: 66.38 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.42
• LOG S: -1.78
• Solubility (Water): 4.22e+00 g/l

DETAILS

DrugBank - DB02042

Drug information: experimental