4-({4-[(7-methyloctyl)oxy]phenyl}formamido)butanoic acid

• ChemBase ID: 181064
• Molecular Formular: C20H31NO4
• Molecular Mass: 349.46444
• Monoisotopic Mass: 349.22530848
• SMILES: C(=O)(c1ccc(cc1)OCCCCCCC(C)C)NCCCC(=O)O
• Canonical SMILES: CC(CCCCCCOc1ccc(cc1)C(=O)NCCCC(=O)O)C
• InChI: InChI=1S/C20H31NO4/c1-16(2)8-5-3-4-6-15-25-18-12-10-17(11-13-18)20(24)21-14-7-9-19(22)23/h10-13,16H,3-9,14-15H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: DAOJKNZFERHKLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[(7-methyloctyl)oxy]phenyl}formamido)butanoic acid
• IUPAC Traditional name: 4-({4-[(7-methyloctyl)oxy]phenyl}formamido)butanoic acid

Database IDs

• PubChem SID: 164236974
• PubChem CID: 3520758

CALCULATED PROPERTIES

• Acid pKa: 3.9361615
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.711858
• LogD (pH = 7.4): 1.088195
• Log P: 4.282741
• Molar Refractivity: 98.8615 cm^3
• Polarizability: 38.290146 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds