3-methoxy-4-(pentyloxy)benzoic acid

• ChemBase ID: 37204
• Molecular Formular: C13H18O4
• Molecular Mass: 238.27962
• Monoisotopic Mass: 238.12050906
• SMILES: c1cc(cc(c1OCCCCC)OC)C(=O)O
• Canonical SMILES: CCCCCOc1ccc(cc1OC)C(=O)O
• InChI: InChI=1S/C13H18O4/c1-3-4-5-8-17-11-7-6-10(13(14)15)9-12(11)16-2/h6-7,9H,3-5,8H2,1-2H3,(H,14,15)
• InChIKey: HVTHYMNEWWNSKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-(pentyloxy)benzoic acid
• IUPAC Traditional name: 3-methoxy-4-(pentyloxy)benzoic acid
• Synonyms: 3-Methoxy-4-(pentyloxy)benzoic acid

Database IDs

• MDL Number: MFCD02726427
• PubChem SID: 161000511
• PubChem CID: 1579630

CALCULATED PROPERTIES

• Acid pKa: 4.1386743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7070667
• LogD (pH = 7.4): 0.009723122
• Log P: 3.0839539
• Molar Refractivity: 64.7152 cm^3
• Polarizability: 25.069855 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false