2-(adamantan-1-ylformamido)hexanoic acid

• ChemBase ID: 246276
• Molecular Formular: C17H27NO3
• Molecular Mass: 293.40118
• Monoisotopic Mass: 293.19909373
• SMILES: C12(C(=O)NC(C(=O)O)CCCC)CC3CC(C2)CC(C1)C3
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C17H27NO3/c1-2-3-4-14(15(19)20)18-16(21)17-8-11-5-12(9-17)7-13(6-11)10-17/h11-14H,2-10H2,1H3,(H,18,21)(H,19,20)
• InChIKey: XKRXUCXHOLPCGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-ylformamido)hexanoic acid
• IUPAC Traditional name: 2-(adamantan-1-ylformamido)hexanoic acid
• Synonyms: 2-[(1-adamantylcarbonyl)amino]hexanoic acid

Database IDs

• MDL Number: MFCD06660804
• PubChem SID: 164302186
• PubChem CID: 4961921

CALCULATED PROPERTIES

• Acid pKa: 4.2571235
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9898875
• LogD (pH = 7.4): 0.26095167
• Log P: 3.254917
• Molar Refractivity: 79.4117 cm^3
• Polarizability: 31.587954 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%