3-hexyl-7,8-dihydroxy-4-methyl-2H-chromen-2-one

• ChemBase ID: 59636
• Molecular Formular: C16H20O4
• Molecular Mass: 276.3276
• Monoisotopic Mass: 276.13615912
• SMILES: c12oc(=O)c(c(c1ccc(c2O)O)C)CCCCCC
• Canonical SMILES: Cc1c(CCCCCC)c(=O)oc2c1ccc(c2O)O
• InChI: InChI=1S/C16H20O4/c1-3-4-5-6-7-12-10(2)11-8-9-13(17)14(18)15(11)20-16(12)19/h8-9,17-18H,3-7H2,1-2H3
• InChIKey: PCSMMQGQHGLTOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hexyl-7,8-dihydroxy-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 3-hexyl-7,8-dihydroxy-4-methylchromen-2-one
• Synonyms: 3-Hexyl-7,8-dihydroxy-4-methyl-2H-chromen-2-one

Database IDs

• MDL Number: MFCD08741824
• PubChem SID: 162064399
• PubChem CID: 16394683

CALCULATED PROPERTIES

• Acid pKa: 7.9864364
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.742613
• LogD (pH = 7.4): 4.6447177
• Log P: 4.7440176
• Molar Refractivity: 77.1545 cm^3
• Polarizability: 29.802076 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds