2-(3,5-dimethyladamantan-1-yl)acetic acid

• ChemBase ID: 58514
• Molecular Formular: C14H22O2
• Molecular Mass: 222.32328
• Monoisotopic Mass: 222.16197994
• SMILES: C1C2(CC3(CC1(CC(C2)C3)C)CC(=O)O)C
• Canonical SMILES: OC(=O)CC12CC3CC(C2)(CC(C1)(C3)C)C
• InChI: InChI=1S/C14H22O2/c1-12-3-10-4-13(2,7-12)9-14(5-10,8-12)6-11(15)16/h10H,3-9H2,1-2H3,(H,15,16)
• InChIKey: FUOXJVUIQUYDDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyladamantan-1-yl)acetic acid
• IUPAC Traditional name: (3,5-dimethyladamantan-1-yl)acetic acid
• Synonyms: (3,5-Dimethyl-1-adamantyl)acetic acid

Database IDs

• MDL Number: MFCD00077207
• PubChem SID: 162063277
• PubChem CID: 4067589

CALCULATED PROPERTIES

• Acid pKa: 4.879862
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1995475
• LogD (pH = 7.4): 0.4316105
• Log P: 2.912505
• Molar Refractivity: 61.8877 cm^3
• Polarizability: 24.838379 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false