3-methyl-5-phenyladamantane-1-carboxylic acid

• ChemBase ID: 263462
• Molecular Formular: C18H22O2
• Molecular Mass: 270.36608
• Monoisotopic Mass: 270.16197994
• SMILES: C12(CC3(CC(C1)(CC(C2)C3)C)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C12CC3CC(C1)(C)CC(C2)(C3)c1ccccc1
• InChI: InChI=1S/C18H22O2/c1-16-7-13-8-17(10-16,14-5-3-2-4-6-14)12-18(9-13,11-16)15(19)20/h2-6,13H,7-12H2,1H3,(H,19,20)
• InChIKey: LOOOKAIQHTUJFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-phenyladamantane-1-carboxylic acid
• IUPAC Traditional name: 3-methyl-5-phenyladamantane-1-carboxylic acid
• Synonyms: 3-methyl-5-phenyladamantane-1-carboxylic acid

Database IDs

• MDL Number: MFCD13368197
• PubChem SID: 164319372
• PubChem CID: 560916

CALCULATED PROPERTIES

• Acid pKa: 4.660224
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2161238
• LogD (pH = 7.4): 1.4384251
• Log P: 4.1136746
• Molar Refractivity: 77.4335 cm^3
• Polarizability: 30.750166 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.392

Product Information

• Purity: 95%