3-hexyl-7-hydroxy-4,8-dimethyl-2H-chromen-2-one

• ChemBase ID: 59817
• Molecular Formular: C17H22O3
• Molecular Mass: 274.35478
• Monoisotopic Mass: 274.15689456
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCCCCC
• Canonical SMILES: Cc1c(CCCCCC)c(=O)oc2c1ccc(c2C)O
• InChI: InChI=1S/C17H22O3/c1-4-5-6-7-8-14-11(2)13-9-10-15(18)12(3)16(13)20-17(14)19/h9-10,18H,4-8H2,1-3H3
• InChIKey: VAJZFNWVKFYNAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hexyl-7-hydroxy-4,8-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 3-hexyl-7-hydroxy-4,8-dimethylchromen-2-one
• Synonyms: 3-Hexyl-7-hydroxy-4,8-dimethyl-2H-chromen-2-one

Database IDs

• MDL Number: MFCD02331303
• PubChem SID: 162064580
• PubChem CID: 5559024

CALCULATED PROPERTIES

• Acid pKa: 8.22241
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.910187
• LogD (pH = 7.4): 4.8504944
• Log P: 4.911004
• Molar Refractivity: 80.2148 cm^3
• Polarizability: 30.956839 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false