5-(4-phenoxyphenoxy)pentanoic acid

• ChemBase ID: 276538
• Molecular Formular: C17H18O4
• Molecular Mass: 286.32242
• Monoisotopic Mass: 286.12050906
• SMILES: C(=O)(O)CCCCOc1ccc(Oc2ccccc2)cc1
• Canonical SMILES: OC(=O)CCCCOc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C17H18O4/c18-17(19)8-4-5-13-20-14-9-11-16(12-10-14)21-15-6-2-1-3-7-15/h1-3,6-7,9-12H,4-5,8,13H2,(H,18,19)
• InChIKey: HEGLZGRVZIXUEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-phenoxyphenoxy)pentanoic acid
• IUPAC Traditional name: 5-(4-phenoxyphenoxy)pentanoic acid
• Synonyms: 5-(4-phenoxyphenoxy)pentanoic acid

Database IDs

• MDL Number: MFCD13382884
• PubChem SID: 164332448
• PubChem CID: 28971699

CALCULATED PROPERTIES

• Acid pKa: 4.07231
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3238938
• LogD (pH = 7.4): 0.6479492
• Log P: 3.7640877
• Molar Refractivity: 78.902 cm^3
• Polarizability: 31.048092 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 4.329

Product Information

• Purity: 95%