2-butyl-3,9-dihydroxy-1H-phenalen-1-one

• ChemBase ID: 83876
• Molecular Formular: C17H16O3
• Molecular Mass: 268.30714
• Monoisotopic Mass: 268.10994437
• SMILES: O=C1C(=C(c2c3c1c(ccc3ccc2)O)O)CCCC
• Canonical SMILES: CCCCC1=C(O)c2cccc3c2c(C1=O)c(O)cc3
• InChI: InChI=1S/C17H16O3/c1-2-3-6-12-16(19)11-7-4-5-10-8-9-13(18)15(14(10)11)17(12)20/h4-5,7-9,18-19H,2-3,6H2,1H3
• InChIKey: KZQMWQXWMJYMHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-3,9-dihydroxy-1H-phenalen-1-one
• IUPAC Traditional name: 2-butyl-3,9-dihydroxyphenalen-1-one
• Synonyms: 2-butyl-3,9-dihydroxy-1H-phenalen-1-one

Database IDs

• MDL Number: MFCD00203666
• PubChem SID: 162070993
• PubChem CID: 2781053

CALCULATED PROPERTIES

• Acid pKa: 7.6605372
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.2257147
• LogD (pH = 7.4): 4.0389814
• Log P: 4.2287006
• Molar Refractivity: 79.3025 cm^3
• Polarizability: 31.118378 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true