7-butoxy-4-methyl-8-propanoyl-2H-chromen-2-one

• ChemBase ID: 189258
• Molecular Formular: C17H20O4
• Molecular Mass: 288.3383
• Monoisotopic Mass: 288.13615912
• SMILES: c12c(C(=O)CC)c(ccc1c(cc(=O)o2)C)OCCCC
• Canonical SMILES: CCCCOc1ccc2c(c1C(=O)CC)oc(=O)cc2C
• InChI: InChI=1S/C17H20O4/c1-4-6-9-20-14-8-7-12-11(3)10-15(19)21-17(12)16(14)13(18)5-2/h7-8,10H,4-6,9H2,1-3H3
• InChIKey: NEORCCRCDRHJTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-butoxy-4-methyl-8-propanoyl-2H-chromen-2-one
• IUPAC Traditional name: 7-butoxy-4-methyl-8-propanoylchromen-2-one

Database IDs

• PubChem SID: 164245168
• PubChem CID: 1789603

CALCULATED PROPERTIES

• Acid pKa: 15.531408
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5071654
• LogD (pH = 7.4): 3.5071654
• Log P: 3.5071654
• Molar Refractivity: 81.1971 cm^3
• Polarizability: 31.16191 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds