2-[(4-methyl-2-oxo-3-propyl-2H-chromen-7-yl)oxy]propanoic acid

• ChemBase ID: 181511
• Molecular Formular: C16H18O5
• Molecular Mass: 290.31112
• Monoisotopic Mass: 290.11542368
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(C(=O)O)C)cc2)C)CCC
• Canonical SMILES: CCCc1c(=O)oc2c(c1C)ccc(c2)OC(C(=O)O)C
• InChI: InChI=1S/C16H18O5/c1-4-5-13-9(2)12-7-6-11(20-10(3)15(17)18)8-14(12)21-16(13)19/h6-8,10H,4-5H2,1-3H3,(H,17,18)
• InChIKey: MTPBMABINRMNSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methyl-2-oxo-3-propyl-2H-chromen-7-yl)oxy]propanoic acid
• IUPAC Traditional name: 2-[(4-methyl-2-oxo-3-propylchromen-7-yl)oxy]propanoic acid

Database IDs

• PubChem SID: 164237421
• PubChem CID: 3645981

CALCULATED PROPERTIES

• Acid pKa: 3.1734023
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.95428056
• LogD (pH = 7.4): -0.19348663
• Log P: 3.2565184
• Molar Refractivity: 76.4314 cm^3
• Polarizability: 29.804214 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