4-(3-methoxypropoxy)benzoic acid

• ChemBase ID: 235338
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: C(=O)(c1ccc(cc1)OCCCOC)O
• Canonical SMILES: COCCCOc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C11H14O4/c1-14-7-2-8-15-10-5-3-9(4-6-10)11(12)13/h3-6H,2,7-8H2,1H3,(H,12,13)
• InChIKey: CHURMVNLEIRYIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methoxypropoxy)benzoic acid
• IUPAC Traditional name: 4-(3-methoxypropoxy)benzoic acid
• Synonyms: 4-(3-methoxypropoxy)benzoic acid

Database IDs

• MDL Number: MFCD12762368
• PubChem SID: 164291248
• PubChem CID: 17606908

CALCULATED PROPERTIES

• Acid pKa: 4.3623714
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3197363
• LogD (pH = 7.4): -1.4305791
• Log P: 1.4861417
• Molar Refractivity: 55.6863 cm^3
• Polarizability: 21.416107 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 2.296

Product Information

• Purity: 95%