3,6,9,12,15-pentaoxaheptadecane

• ChemBase ID: 2085
• Molecular Formular: C12H26O5
• Molecular Mass: 250.33184
• Monoisotopic Mass: 250.17802393
• SMILES: CCOCCOCCOCCOCCOCC
• Canonical SMILES: CCOCCOCCOCCOCCOCC
• InChI: InChI=1S/C12H26O5/c1-3-13-5-7-15-9-11-17-12-10-16-8-6-14-4-2/h3-12H2,1-2H3
• InChIKey: HYDWALOBQJFOMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,9,12,15-pentaoxaheptadecane
• IUPAC Traditional name: diethoxytetraethylene glycol
• Synonyms: 3,6,9,12,15-Pentaoxaheptadecane

Database IDs

• CAS Number: 4353-28-0
• PubChem SID: 46509043; 160965539
• PubChem CID: 78057

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6502633
• LogD (pH = 7.4): 0.6502633
• Log P: 0.6502633
• Molar Refractivity: 66.6837 cm^3
• Polarizability: 26.334497 Å^3
• Polar Surface Area: 46.15 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.3
• LOG S: -2.27
• Solubility (Water): 1.35e+00 g/l

DETAILS

DrugBank - DB02343

Drug information: experimental