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

• ChemBase ID: 197711
• Molecular Formular: C18H20O5
• Molecular Mass: 316.3484
• Monoisotopic Mass: 316.13107374
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC=C(C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC=C(C)C
• InChI: InChI=1S/C18H20O5/c1-11(2)8-9-22-13-4-5-14-12(3)15(6-7-17(19)20)18(21)23-16(14)10-13/h4-5,8,10H,6-7,9H2,1-3H3,(H,19,20)
• InChIKey: WIEHVPPSXKBDJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253621
• PubChem CID: 907571

CALCULATED PROPERTIES

• Acid pKa: 3.6513147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4049441
• LogD (pH = 7.4): -0.07366144
• Log P: 3.250775
• Molar Refractivity: 86.6365 cm^3
• Polarizability: 33.22985 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