3-butoxy-6-hydroxy-9H-xanthen-9-one

• ChemBase ID: 118858
• Molecular Formular: C17H16O4
• Molecular Mass: 284.30654
• Monoisotopic Mass: 284.10485899
• SMILES: c1(=O)c2c(oc3c1ccc(c3)OCCCC)cc(cc2)O
• Canonical SMILES: CCCCOc1ccc2c(c1)oc1c(c2=O)ccc(c1)O
• InChI: InChI=1S/C17H16O4/c1-2-3-8-20-12-5-7-14-16(10-12)21-15-9-11(18)4-6-13(15)17(14)19/h4-7,9-10,18H,2-3,8H2,1H3
• InChIKey: YFYUNKAICYPTDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butoxy-6-hydroxy-9H-xanthen-9-one
• IUPAC Traditional name: 3-butoxy-6-hydroxyxanthen-9-one
• Synonyms: 3-butoxy-6-hydroxy-9H-xanthen-9-one

Database IDs

• MDL Number: MFCD14584950
• PubChem SID: 162102603
• PubChem CID: 19959728

CALCULATED PROPERTIES

• Acid pKa: 7.486921
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8178809
• LogD (pH = 7.4): 3.5650225
• Log P: 3.8223026
• Molar Refractivity: 79.134 cm^3
• Polarizability: 30.62577 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.78

Product Information

• Purity: 95+%