3-hexyl-7-hydroxy-4-methyl-2H-chromen-2-one

• ChemBase ID: 59815
• Molecular Formular: C16H20O3
• Molecular Mass: 260.3282
• Monoisotopic Mass: 260.1412445
• SMILES: c1(=O)c(c(c2c(o1)cc(cc2)O)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C16H20O3/c1-3-4-5-6-7-14-11(2)13-9-8-12(17)10-15(13)19-16(14)18/h8-10,17H,3-7H2,1-2H3
• InChIKey: RCRLOVSDQMDTML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hexyl-7-hydroxy-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 3-hexyl-7-hydroxy-4-methylchromen-2-one
• Synonyms: 3-Hexyl-7-hydroxy-4-methyl-2H-chromen-2-one

Database IDs

• MDL Number: MFCD02331232
• PubChem SID: 162064578
• PubChem CID: 6229454

CALCULATED PROPERTIES

• Acid pKa: 7.776455
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.395305
• LogD (pH = 7.4): 4.2463574
• Log P: 4.3975825
• Molar Refractivity: 75.1736 cm^3
• Polarizability: 29.189753 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