3,6,9,12,15,18-hexaoxaicosane-1,20-diol

• ChemBase ID: 3075
• Molecular Formular: C14H30O8
• Molecular Mass: 326.3832
• Monoisotopic Mass: 326.19406792
• SMILES: OCCOCCOCCOCCOCCOCCOCCO
• Canonical SMILES: OCCOCCOCCOCCOCCOCCOCCO
• InChI: InChI=1S/C14H30O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h15-16H,1-14H2
• InChIKey: XPJRQAIZZQMSCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,9,12,15,18-hexaoxaicosane-1,20-diol
• IUPAC Traditional name: heptaethylene glycol
• Synonyms: Heptaethylene Glycol, Peg330

Database IDs

• PubChem SID: 162103336
• PubChem CID: 79718

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.820126
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.4905322
• LogD (pH = 7.4): -1.4905322
• Log P: -1.4905322
• Molar Refractivity: 80.8146 cm^3
• Polarizability: 32.068005 Å^3
• Polar Surface Area: 95.84 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.65
• LOG S: -2.32
• Solubility (Water): 1.55e+00 g/l

DETAILS

DrugBank - DB03394

Drug information: experimental