1-(adamantane-1-amido)cyclohexane-1-carboxylic acid

• ChemBase ID: 246280
• Molecular Formular: C18H27NO3
• Molecular Mass: 305.41188
• Monoisotopic Mass: 305.19909373
• SMILES: C12(C(=O)NC3(C(=O)O)CCCCC3)CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(C12CC3CC(C2)CC(C1)C3)NC1(CCCCC1)C(=O)O
• InChI: InChI=1S/C18H27NO3/c20-15(19-18(16(21)22)4-2-1-3-5-18)17-9-12-6-13(10-17)8-14(7-12)11-17/h12-14H,1-11H2,(H,19,20)(H,21,22)
• InChIKey: JIJJGDPXVLGLKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantane-1-amido)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-(adamantane-1-amido)cyclohexane-1-carboxylic acid
• Synonyms: 1-[(1-adamantylcarbonyl)amino]cyclohexanecarboxylic acid

Database IDs

• MDL Number: MFCD06660805
• PubChem SID: 164302190
• PubChem CID: 4961922

CALCULATED PROPERTIES

• Acid pKa: 4.1405325
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9257807
• LogD (pH = 7.4): 0.22822617
• Log P: 3.3019106
• Molar Refractivity: 82.2458 cm^3
• Polarizability: 32.703266 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%