3,6,9,12,15,18,21,24,27-nonaoxanonacosane-1,29-diol

• ChemBase ID: 1815
• Molecular Formular: C20H42O11
• Molecular Mass: 458.54088
• Monoisotopic Mass: 458.27271216
• SMILES: OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
• Canonical SMILES: OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
• InChI: InChI=1S/C20H42O11/c21-1-3-23-5-7-25-9-11-27-13-15-29-17-19-31-20-18-30-16-14-28-12-10-26-8-6-24-4-2-22/h21-22H,1-20H2
• InChIKey: DTPCFIHYWYONMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,9,12,15,18,21,24,27-nonaoxanonacosane-1,29-diol
• IUPAC Traditional name: decaethylene glycol
• Synonyms: Decaethylene Glycol

Database IDs

• PubChem SID: 162103325
• PubChem CID: 79689

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.820126
• H Acceptors: 11
• H Donor: 2
• LogD (pH = 5.5): -1.6314586
• LogD (pH = 7.4): -1.6314586
• Log P: -1.6314586
• Molar Refractivity: 113.9451 cm^3
• Polarizability: 45.246395 Å^3
• Polar Surface Area: 123.53 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: -0.72
• LOG S: -3.31
• Solubility (Water): 2.26e-01 g/l

DETAILS

DrugBank - DB02050

Drug information: experimental