6-{[(4-butoxyphenyl)methyl]carbamoyl}hexanoic acid

• ChemBase ID: 181357
• Molecular Formular: C18H27NO4
• Molecular Mass: 321.41128
• Monoisotopic Mass: 321.19400835
• SMILES: C(=O)(NCc1ccc(cc1)OCCCC)CCCCCC(=O)O
• Canonical SMILES: CCCCOc1ccc(cc1)CNC(=O)CCCCCC(=O)O
• InChI: InChI=1S/C18H27NO4/c1-2-3-13-23-16-11-9-15(10-12-16)14-19-17(20)7-5-4-6-8-18(21)22/h9-12H,2-8,13-14H2,1H3,(H,19,20)(H,21,22)
• InChIKey: GOKXKPBJIGAOMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(4-butoxyphenyl)methyl]carbamoyl}hexanoic acid
• IUPAC Traditional name: 6-{[(4-butoxyphenyl)methyl]carbamoyl}hexanoic acid

Database IDs

• PubChem SID: 164237267
• PubChem CID: 3388536

CALCULATED PROPERTIES

• Acid pKa: 4.527679
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2275524
• LogD (pH = 7.4): 0.45618895
• Log P: 3.2426574
• Molar Refractivity: 89.0083 cm^3
• Polarizability: 34.82545 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds