5-(2-hydroxyethyl)nonane-1,9-diol

• ChemBase ID: 4823
• Molecular Formular: C11H24O3
• Molecular Mass: 204.30646
• Monoisotopic Mass: 204.17254463
• SMILES: C(CCO)CC(CCCCO)CCO
• Canonical SMILES: OCCCCC(CCCCO)CCO
• InChI: InChI=1S/C11H24O3/c12-8-3-1-5-11(7-10-14)6-2-4-9-13/h11-14H,1-10H2
• InChIKey: VICIXNZSEUYGFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-hydroxyethyl)nonane-1,9-diol
• IUPAC Traditional name: 5-(2-hydroxyethyl)nonane-1,9-diol
• Synonyms: 5-(2-hydroxyethyl)nonane-1,9-diol

Database IDs

• PubChem SID: 160968255; 99443642
• PubChem CID: 25058136

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.843937
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.88639575
• LogD (pH = 7.4): 0.8863958
• Log P: 0.8863958
• Molar Refractivity: 58.1469 cm^3
• Polarizability: 22.851593 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.85
• LOG S: -2.01
• Solubility (Water): 1.99e+00 g/l

DETAILS

DrugBank - DB07171

Drug information: experimental