2-(6-methoxynaphthalen-2-yl)-2-methylpropanoic acid

• ChemBase ID: 50488
• Molecular Formular: C15H16O3
• Molecular Mass: 244.28574
• Monoisotopic Mass: 244.10994437
• SMILES: C(c1cc2c(cc(cc2)OC)cc1)(C(=O)O)(C)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(C(=O)O)(C)C
• InChI: InChI=1S/C15H16O3/c1-15(2,14(16)17)12-6-4-11-9-13(18-3)7-5-10(11)8-12/h4-9H,1-3H3,(H,16,17)
• InChIKey: IYSPYQQBEYOGFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methoxynaphthalen-2-yl)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(6-methoxynaphthalen-2-yl)-2-methylpropanoic acid
• Synonyms: 2-(6-Methoxy-2-naphthyl)-2-methylpropanoic acid

Database IDs

• MDL Number: MFCD01712996
• PubChem SID: 162055251
• PubChem CID: 50369

CALCULATED PROPERTIES

• Acid pKa: 4.214226
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.236569
• LogD (pH = 7.4): 0.5180736
• Log P: 3.5418003
• Molar Refractivity: 69.3545 cm^3
• Polarizability: 28.230936 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false