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

• ChemBase ID: 195514
• Molecular Formular: C18H20O5
• Molecular Mass: 316.3484
• Monoisotopic Mass: 316.13107374
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=C)C)C)CCC(=O)O
• Canonical SMILES: CC(=C)COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)O
• InChI: InChI=1S/C18H20O5/c1-10(2)9-22-15-7-5-13-11(3)14(6-8-16(19)20)18(21)23-17(13)12(15)4/h5,7H,1,6,8-9H2,2-4H3,(H,19,20)
• InChIKey: VJBAUCJMOJZEEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251424
• PubChem CID: 907169

CALCULATED PROPERTIES

• Acid pKa: 3.7979383
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6733748
• LogD (pH = 7.4): 0.114233375
• Log P: 3.3775616
• Molar Refractivity: 86.0042 cm^3
• Polarizability: 33.15642 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds