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

• ChemBase ID: 197363
• Molecular Formular: C16H18O5
• Molecular Mass: 290.31112
• Monoisotopic Mass: 290.11542368
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC)C)CCC(=O)O
• Canonical SMILES: CCOc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)O
• InChI: InChI=1S/C16H18O5/c1-4-20-13-7-5-11-9(2)12(6-8-14(17)18)16(19)21-15(11)10(13)3/h5,7H,4,6,8H2,1-3H3,(H,17,18)
• InChIKey: RVYSPAKAASKYTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253273
• PubChem CID: 907501

CALCULATED PROPERTIES

• Acid pKa: 3.8000166
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0575789
• LogD (pH = 7.4): -0.5026166
• Log P: 2.7597582
• Molar Refractivity: 77.3081 cm^3
• Polarizability: 29.732214 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds