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

• ChemBase ID: 195295
• Molecular Formular: C16H18O5
• Molecular Mass: 290.31112
• Monoisotopic Mass: 290.11542368
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCCC)C)CC(=O)O
• Canonical SMILES: CCCOc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)O
• InChI: InChI=1S/C16H18O5/c1-4-7-20-13-6-5-11-9(2)12(8-14(17)18)16(19)21-15(11)10(13)3/h5-6H,4,7-8H2,1-3H3,(H,17,18)
• InChIKey: XINURALAQUCABZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251205
• PubChem CID: 1748663

CALCULATED PROPERTIES

• Acid pKa: 3.6141343
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.95599097
• LogD (pH = 7.4): -0.5003428
• Log P: 2.837712
• Molar Refractivity: 77.2311 cm^3
• Polarizability: 29.732098 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