3,5,7-trimethyladamantane-1-carboxylic acid

• ChemBase ID: 58416
• Molecular Formular: C14H22O2
• Molecular Mass: 222.32328
• Monoisotopic Mass: 222.16197994
• SMILES: C1C2(CC3(CC1(CC(C2)(C3)C)C)C(=O)O)C
• Canonical SMILES: OC(=O)C12CC3(C)CC(C2)(CC(C1)(C3)C)C
• InChI: InChI=1S/C14H22O2/c1-11-4-12(2)6-13(3,5-11)9-14(7-11,8-12)10(15)16/h4-9H2,1-3H3,(H,15,16)
• InChIKey: DHIIUPVOLLOORM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,7-trimethyladamantane-1-carboxylic acid
• IUPAC Traditional name: 3,5,7-trimethyladamantane-1-carboxylic acid
• Synonyms: 3,5,7-Trimethyladamantane-1-carboxylic acid

Database IDs

• CAS Number: 15291-66-4
• MDL Number: MFCD00187581
• PubChem SID: 162063179
• PubChem CID: 2802268

CALCULATED PROPERTIES

• Acid pKa: 4.789596
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4928758
• LogD (pH = 7.4): 0.7178565
• Log P: 3.2799177
• Molar Refractivity: 61.8136 cm^3
• Polarizability: 24.838379 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%