4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid

• ChemBase ID: 239300
• Molecular Formular: C14H16O3
• Molecular Mass: 232.27504
• Monoisotopic Mass: 232.10994437
• SMILES: c1(cc2c(cc1)CCCC2)C(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C14H16O3/c15-13(7-8-14(16)17)12-6-5-10-3-1-2-4-11(10)9-12/h5-6,9H,1-4,7-8H2,(H,16,17)
• InChIKey: KTIOSKUXBNFTFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid
• IUPAC Traditional name: 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid
• Synonyms: 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid

Database IDs

• CAS Number: 785-17-1
• MDL Number: MFCD06655207
• PubChem SID: 164295210
• PubChem CID: 69916

CALCULATED PROPERTIES

• Acid pKa: 4.2232113
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5112672
• LogD (pH = 7.4): -0.2095192
• Log P: 2.8080103
• Molar Refractivity: 64.8363 cm^3
• Polarizability: 24.742912 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 2.827

Product Information

• Purity: 95%