2-methyl-2-[(5-oxo-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propanoic acid

• ChemBase ID: 267386
• Molecular Formular: C14H16O4
• Molecular Mass: 248.27444
• Monoisotopic Mass: 248.10485899
• SMILES: c12c(cc(OC(C(=O)O)(C)C)cc2)CCCC1=O
• Canonical SMILES: OC(=O)C(Oc1ccc2c(c1)CCCC2=O)(C)C
• InChI: InChI=1S/C14H16O4/c1-14(2,13(16)17)18-10-6-7-11-9(8-10)4-3-5-12(11)15/h6-8H,3-5H2,1-2H3,(H,16,17)
• InChIKey: REFIHKNRUBIIKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-[(5-oxo-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propanoic acid
• IUPAC Traditional name: 2-methyl-2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]propanoic acid
• Synonyms: 2-methyl-2-[(5-oxo-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propanoic acid

Database IDs

• MDL Number: MFCD16539862
• PubChem SID: 164323296
• PubChem CID: 47003007

CALCULATED PROPERTIES

• Acid pKa: 3.481057
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5930879
• LogD (pH = 7.4): -0.7779898
• Log P: 2.6029668
• Molar Refractivity: 66.0817 cm^3
• Polarizability: 25.590605 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.251

Product Information

• Purity: 95%