3-hexyl-5,7-dihydroxy-4-methyl-2H-chromen-2-one

• ChemBase ID: 119769
• Molecular Formular: C16H20O4
• Molecular Mass: 276.3276
• Monoisotopic Mass: 276.13615912
• SMILES: c1(c2c(oc(=O)c1CCCCCC)cc(cc2O)O)C
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)c(O)cc(c2)O
• InChI: InChI=1S/C16H20O4/c1-3-4-5-6-7-12-10(2)15-13(18)8-11(17)9-14(15)20-16(12)19/h8-9,17-18H,3-7H2,1-2H3
• InChIKey: ITHCYOPLUFBMGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hexyl-5,7-dihydroxy-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 3-hexyl-5,7-dihydroxy-4-methylchromen-2-one
• Synonyms: 3-hexyl-5,7-dihydroxy-4-methyl-2H-chromen-2-one

Database IDs

• PubChem SID: 162107904
• PubChem CID: 16394699

CALCULATED PROPERTIES

• Acid pKa: 7.40852
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.0887227
• LogD (pH = 7.4): 3.7910125
• Log P: 4.0940175
• Molar Refractivity: 77.1545 cm^3
• Polarizability: 29.800444 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds