8-acetyl-4-methyl-7-(3-methylbutoxy)-2H-chromen-2-one

• ChemBase ID: 188423
• Molecular Formular: C17H20O4
• Molecular Mass: 288.3383
• Monoisotopic Mass: 288.13615912
• SMILES: c12c(C(=O)C)c(ccc1c(cc(=O)o2)C)OCCC(C)C
• Canonical SMILES: CC(CCOc1ccc2c(c1C(=O)C)oc(=O)cc2C)C
• InChI: InChI=1S/C17H20O4/c1-10(2)7-8-20-14-6-5-13-11(3)9-15(19)21-17(13)16(14)12(4)18/h5-6,9-10H,7-8H2,1-4H3
• InChIKey: HDKFJQFNUFROSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-acetyl-4-methyl-7-(3-methylbutoxy)-2H-chromen-2-one
• IUPAC Traditional name: 8-acetyl-4-methyl-7-(3-methylbutoxy)chromen-2-one

Database IDs

• PubChem SID: 164244333
• PubChem CID: 904518

CALCULATED PROPERTIES

• Acid pKa: 14.943912
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0936487
• LogD (pH = 7.4): 3.0936487
• Log P: 3.0936487
• Molar Refractivity: 81.1188 cm^3
• Polarizability: 31.162071 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds