2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetic acid

• ChemBase ID: 59842
• Molecular Formular: C17H18O5
• Molecular Mass: 302.32182
• Monoisotopic Mass: 302.11542368
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=C)C)C)CC(=O)O
• Canonical SMILES: CC(=C)COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)O
• InChI: InChI=1S/C17H18O5/c1-9(2)8-21-14-6-5-12-10(3)13(7-15(18)19)17(20)22-16(12)11(14)4/h5-6H,1,7-8H2,2-4H3,(H,18,19)
• InChIKey: OJSKMJCWTUNWME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetic acid
• IUPAC Traditional name: {4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetic acid
• Synonyms: {4,8-Dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetic acid; 2-(4,8-dimethyl-7-((2-methylallyl)oxy)-2-oxo-2H-chromen-3-yl)acetic acid

Database IDs

• MDL Number: MFCD08282651
• PubChem SID: 162064605
• PubChem CID: 8022448

CALCULATED PROPERTIES

• Acid pKa: 3.6121807
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0493866
• LogD (pH = 7.4): -0.40575728
• Log P: 2.932993
• Molar Refractivity: 81.4032 cm^3
• Polarizability: 31.32031 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds