1-{4-[(5-bromopentyl)oxy]-2-hydroxyphenyl}ethan-1-one

• ChemBase ID: 85841
• Molecular Formular: C13H17BrO3
• Molecular Mass: 301.17628
• Monoisotopic Mass: 300.0361064
• SMILES: O=C(c1ccc(cc1O)OCCCCCBr)C
• Canonical SMILES: BrCCCCCOc1ccc(c(c1)O)C(=O)C
• InChI: InChI=1S/C13H17BrO3/c1-10(15)12-6-5-11(9-13(12)16)17-8-4-2-3-7-14/h5-6,9,16H,2-4,7-8H2,1H3
• InChIKey: KKQNXTQWKYLGCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(5-bromopentyl)oxy]-2-hydroxyphenyl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(5-bromopentyl)oxy]-2-hydroxyphenyl}ethanone
• Synonyms: 1-{4-[(5-bromopentyl)oxy]-2-hydroxyphenyl}ethan-1-one

Database IDs

• CAS Number: 40785-72-6
• MDL Number: MFCD00276968
• PubChem SID: 162072957
• PubChem CID: 2796260

CALCULATED PROPERTIES

• Acid pKa: 10.049346
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5915208
• LogD (pH = 7.4): 3.5905678
• Log P: 3.591533
• Molar Refractivity: 71.3427 cm^3
• Polarizability: 27.271036 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true