2-[4-(hexyloxy)phenyl]acetic acid

• ChemBase ID: 262533
• Molecular Formular: C14H20O3
• Molecular Mass: 236.3068
• Monoisotopic Mass: 236.1412445
• SMILES: C(=O)(Cc1ccc(cc1)OCCCCCC)O
• Canonical SMILES: CCCCCCOc1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C14H20O3/c1-2-3-4-5-10-17-13-8-6-12(7-9-13)11-14(15)16/h6-9H,2-5,10-11H2,1H3,(H,15,16)
• InChIKey: NPDQZDCDWUBCQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(hexyloxy)phenyl]acetic acid
• IUPAC Traditional name: [4-(hexyloxy)phenyl]acetic acid
• Synonyms: 2-[4-(hexyloxy)phenyl]acetic acid

Database IDs

• MDL Number: MFCD01649167
• PubChem SID: 164318443
• PubChem CID: 108872

CALCULATED PROPERTIES

• Acid pKa: 4.0658355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2199736
• LogD (pH = 7.4): 0.5462593
• Log P: 3.6663592
• Molar Refractivity: 66.9044 cm^3
• Polarizability: 26.24182 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 3.978

Product Information

• Purity: 95%