2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetic acid

• ChemBase ID: 59843
• Molecular Formular: C16H16O5
• Molecular Mass: 288.29524
• Monoisotopic Mass: 288.09977361
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)O
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)O
• InChI: InChI=1S/C16H16O5/c1-9(2)8-20-11-4-5-12-10(3)13(7-15(17)18)16(19)21-14(12)6-11/h4-6H,1,7-8H2,2-3H3,(H,17,18)
• InChIKey: SGOMJVLXOVSUJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetic acid
• IUPAC Traditional name: {4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetic acid
• Synonyms: 2-(4-methyl-7-((2-methylallyl)oxy)-2-oxo-2H-chromen-3-yl)acetic acid; {4-Methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetic acid

Database IDs

• MDL Number: MFCD08282650
• PubChem SID: 162064606
• PubChem CID: 8022446

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.4594176
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.38891733
• LogD (pH = 7.4): -0.9675415
• Log P: 2.4195714
• Molar Refractivity: 76.362 cm^3
• Polarizability: 29.558258 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds