6-{[4-(propan-2-yloxy)phenyl]formamido}hexanoic acid

• ChemBase ID: 10927
• Molecular Formular: C16H23NO4
• Molecular Mass: 293.35812
• Monoisotopic Mass: 293.16270822
• SMILES: C(=O)(c1ccc(OC(C)C)cc1)NCCCCCC(=O)O
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)NCCCCCC(=O)O)C
• InChI: InChI=1S/C16H23NO4/c1-12(2)21-14-9-7-13(8-10-14)16(20)17-11-5-3-4-6-15(18)19/h7-10,12H,3-6,11H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: ADKUSKGEMZYATO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[4-(propan-2-yloxy)phenyl]formamido}hexanoic acid
• IUPAC Traditional name: 6-[(4-isopropoxyphenyl)formamido]hexanoic acid
• Synonyms: 6-(4-Isopropoxybenzoylamino)hexanoic acid

Database IDs

• CAS Number: 305858-63-3
• MDL Number: MFCD00413371
• PubChem SID: 160974234
• PubChem CID: 3143071

CALCULATED PROPERTIES

• Acid pKa: 4.117646
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1591424
• LogD (pH = 7.4): -0.5317034
• Log P: 2.5560684
• Molar Refractivity: 80.4047 cm^3
• Polarizability: 30.940222 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false