4-oxo-4-[4-(pentyloxy)phenyl]butanoic acid

• ChemBase ID: 231004
• Molecular Formular: C15H20O4
• Molecular Mass: 264.3169
• Monoisotopic Mass: 264.13615912
• SMILES: C(=O)(c1ccc(cc1)OCCCCC)CCC(=O)O
• Canonical SMILES: CCCCCOc1ccc(cc1)C(=O)CCC(=O)O
• InChI: InChI=1S/C15H20O4/c1-2-3-4-11-19-13-7-5-12(6-8-13)14(16)9-10-15(17)18/h5-8H,2-4,9-11H2,1H3,(H,17,18)
• InChIKey: ITNXYZGVXLVWDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-[4-(pentyloxy)phenyl]butanoic acid
• IUPAC Traditional name: 4-oxo-4-[4-(pentyloxy)phenyl]butanoic acid
• Synonyms: 4-Oxo-4-(4-pentyloxy-phenyl)-butyric acid

Database IDs

• CAS Number: 30742-05-3
• MDL Number: MFCD00100658
• PubChem SID: 164286914
• PubChem CID: 1797820

CALCULATED PROPERTIES

• Acid pKa: 3.6243167
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.094658
• LogD (pH = 7.4): -0.36784604
• Log P: 2.9665525
• Molar Refractivity: 72.2919 cm^3
• Polarizability: 28.149673 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.59

Product Information

• Purity: 95%