4-(3-cyclohexylpropanamido)-2-hydroxybenzoic acid

• ChemBase ID: 276509
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: c1(c(cc(NC(=O)CCC2CCCCC2)cc1)O)C(=O)O
• Canonical SMILES: O=C(Nc1ccc(c(c1)O)C(=O)O)CCC1CCCCC1
• InChI: InChI=1S/C16H21NO4/c18-14-10-12(7-8-13(14)16(20)21)17-15(19)9-6-11-4-2-1-3-5-11/h7-8,10-11,18H,1-6,9H2,(H,17,19)(H,20,21)
• InChIKey: WZQKDZDMVRJDET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-cyclohexylpropanamido)-2-hydroxybenzoic acid
• IUPAC Traditional name: 4-(3-cyclohexylpropanamido)-2-hydroxybenzoic acid
• Synonyms: 4-(3-cyclohexylpropanamido)-2-hydroxybenzoic acid

Database IDs

• MDL Number: MFCD13563497
• PubChem SID: 164332419
• PubChem CID: 28366207

CALCULATED PROPERTIES

• Acid pKa: 2.8768723
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3882774
• LogD (pH = 7.4): 0.47413817
• Log P: 3.961646
• Molar Refractivity: 80.5364 cm^3
• Polarizability: 30.326124 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 4.474

Product Information

• Purity: 95%