3-(4,8-dimethyl-2-oxo-7-propoxy-2H-chromen-3-yl)propanoic acid

• ChemBase ID: 197164
• Molecular Formular: C17H20O5
• Molecular Mass: 304.3377
• Monoisotopic Mass: 304.13107374
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCCC)C)CCC(=O)O
• Canonical SMILES: CCCOc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)O
• InChI: InChI=1S/C17H20O5/c1-4-9-21-14-7-5-12-10(2)13(6-8-15(18)19)17(20)22-16(12)11(14)3/h5,7H,4,6,8-9H2,1-3H3,(H,18,19)
• InChIKey: QOFBBHGOBZQIMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,8-dimethyl-2-oxo-7-propoxy-2H-chromen-3-yl)propanoic acid
• IUPAC Traditional name: 3-(4,8-dimethyl-2-oxo-7-propoxychromen-3-yl)propanoic acid

Database IDs

• PubChem SID: 164253074
• PubChem CID: 1750539

CALCULATED PROPERTIES

• Acid pKa: 3.7999077
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5799959
• LogD (pH = 7.4): 0.019855715
• Log P: 3.2822807
• Molar Refractivity: 81.8321 cm^3
• Polarizability: 31.566395 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