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

• ChemBase ID: 183568
• Molecular Formular: C14H16O3
• Molecular Mass: 232.27504
• Monoisotopic Mass: 232.10994437
• SMILES: c1(=O)c(c(c2c(o1)cc(cc2)O)C)CCCC
• Canonical SMILES: CCCCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C14H16O3/c1-3-4-5-12-9(2)11-7-6-10(15)8-13(11)17-14(12)16/h6-8,15H,3-5H2,1-2H3
• InChIKey: NAYSXHKASBQZRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239478
• PubChem CID: 5575365

CALCULATED PROPERTIES

• Acid pKa: 7.776455
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5061681
• LogD (pH = 7.4): 3.35722
• Log P: 3.5084455
• Molar Refractivity: 65.9716 cm^3
• Polarizability: 25.505974 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds