4-[4-(hexyloxy)phenyl]-4-oxobutanoic acid

• ChemBase ID: 79595
• Molecular Formular: C16H22O4
• Molecular Mass: 278.34348
• Monoisotopic Mass: 278.15180918
• SMILES: O=C(CCC(=O)c1ccc(cc1)OCCCCCC)O
• Canonical SMILES: CCCCCCOc1ccc(cc1)C(=O)CCC(=O)O
• InChI: InChI=1S/C16H22O4/c1-2-3-4-5-12-20-14-8-6-13(7-9-14)15(17)10-11-16(18)19/h6-9H,2-5,10-12H2,1H3,(H,18,19)
• InChIKey: MNOIELCLJGGCGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(hexyloxy)phenyl]-4-oxobutanoic acid
• IUPAC Traditional name: 4-[4-(hexyloxy)phenyl]-4-oxobutanoic acid
• Synonyms: 4-[4-(hexyloxy)phenyl]-4-oxobutanoic acid

Database IDs

• CAS Number: 64779-14-2
• MDL Number: MFCD00100660
• PubChem SID: 162044358
• PubChem CID: 182446

CALCULATED PROPERTIES

• Acid pKa: 3.6243167
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5392267
• LogD (pH = 7.4): 0.07672263
• Log P: 3.4111211
• Molar Refractivity: 76.8929 cm^3
• Polarizability: 29.987299 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%