3,6,9,12,15-pentaoxaheptadecan-1-ol

• ChemBase ID: 4995
• Molecular Formular: C12H26O6
• Molecular Mass: 266.33124
• Monoisotopic Mass: 266.17293855
• SMILES: CCOCCOCCOCCOCCOCCO
• Canonical SMILES: OCCOCCOCCOCCOCCOCC
• InChI: InChI=1S/C12H26O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13/h13H,2-12H2,1H3
• InChIKey: NJRFAMBTWHGSDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,9,12,15-pentaoxaheptadecan-1-ol
• IUPAC Traditional name: 3,6,9,12,15-pentaoxaheptadecan-1-ol
• Synonyms: 3,6,9,12,15-PENTAOXAHEPTADECAN-1-OL

Database IDs

• PubChem SID: 160968427; 99443815
• PubChem CID: 78058

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.121156
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.39664665
• LogD (pH = 7.4): -0.39664668
• Log P: -0.39664665
• Molar Refractivity: 68.2274 cm^3
• Polarizability: 26.99884 Å^3
• Polar Surface Area: 66.38 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.01
• LOG S: -2.05
• Solubility (Water): 2.40e+00 g/l

DETAILS

DrugBank - DB07344

Drug information: experimental