2-(7-butoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid

• ChemBase ID: 196279
• Molecular Formular: C16H18O5
• Molecular Mass: 290.31112
• Monoisotopic Mass: 290.11542368
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCCCC)CC(=O)O
• Canonical SMILES: CCCCOc1ccc2c(c1)oc(=O)c(c2C)CC(=O)O
• InChI: InChI=1S/C16H18O5/c1-3-4-7-20-11-5-6-12-10(2)13(9-15(17)18)16(19)21-14(12)8-11/h5-6,8H,3-4,7,9H2,1-2H3,(H,17,18)
• InChIKey: XFCIHEAOVJYHHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-butoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid
• IUPAC Traditional name: (7-butoxy-4-methyl-2-oxochromen-3-yl)acetic acid

Database IDs

• PubChem SID: 164252189
• PubChem CID: 1800492

CALCULATED PROPERTIES

• Acid pKa: 3.4615324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7402345
• LogD (pH = 7.4): -0.61766165
• Log P: 2.7688594
• Molar Refractivity: 76.7909 cm^3
• Polarizability: 29.804724 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