5-pentyl-2-phenoxyphenol

• ChemBase ID: 4830
• Molecular Formular: C17H20O2
• Molecular Mass: 256.3395
• Monoisotopic Mass: 256.14632988
• SMILES: Oc1c(Oc2ccccc2)ccc(c1)CCCCC
• Canonical SMILES: CCCCCc1ccc(c(c1)O)Oc1ccccc1
• InChI: InChI=1S/C17H20O2/c1-2-3-5-8-14-11-12-17(16(18)13-14)19-15-9-6-4-7-10-15/h4,6-7,9-13,18H,2-3,5,8H2,1H3
• InChIKey: OJLYTHOKCYLPMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-pentyl-2-phenoxyphenol
• IUPAC Traditional name: 5-pentyl-2-phenoxyphenol
• Synonyms: 5-PENTYL-2-PHENOXYPHENOL

Database IDs

• PubChem SID: 160968262; 99443649
• PubChem CID: 5274976

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.531248
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.4612627
• LogD (pH = 7.4): 5.43091
• Log P: 5.4616637
• Molar Refractivity: 77.7249 cm^3
• Polarizability: 30.418795 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 5.59
• LOG S: -4.37
• Solubility (Water): 1.09e-02 g/l

DETAILS

DrugBank - DB07178

Drug information: experimental