2-[4-methyl-2-oxo-7-(propan-2-yloxy)-2H-chromen-3-yl]acetic acid

• ChemBase ID: 196630
• Molecular Formular: C15H16O5
• Molecular Mass: 276.28454
• Monoisotopic Mass: 276.09977361
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OC(C)C
• InChI: InChI=1S/C15H16O5/c1-8(2)19-10-4-5-11-9(3)12(7-14(16)17)15(18)20-13(11)6-10/h4-6,8H,7H2,1-3H3,(H,16,17)
• InChIKey: XYXKCFPAXXNILU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-methyl-2-oxo-7-(propan-2-yloxy)-2H-chromen-3-yl]acetic acid
• IUPAC Traditional name: (7-isopropoxy-4-methyl-2-oxochromen-3-yl)acetic acid

Database IDs

• PubChem SID: 164252540
• PubChem CID: 907358

CALCULATED PROPERTIES

• Acid pKa: 3.4601374
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.18837978
• LogD (pH = 7.4): -1.1685684
• Log P: 2.2183433
• Molar Refractivity: 72.0847 cm^3
• Polarizability: 27.971434 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds