2-(3,5,7-trimethyladamantan-1-yl)acetic acid

• ChemBase ID: 263456
• Molecular Formular: C15H24O2
• Molecular Mass: 236.34986
• Monoisotopic Mass: 236.17763001
• SMILES: C12(CC3(CC(C2)(CC(C1)(C3)C)C)C)CC(=O)O
• Canonical SMILES: OC(=O)CC12CC3(C)CC(C2)(CC(C1)(C3)C)C
• InChI: InChI=1S/C15H24O2/c1-12-5-13(2)7-14(3,6-12)10-15(8-12,9-13)4-11(16)17/h4-10H2,1-3H3,(H,16,17)
• InChIKey: HBLNEFWHHZHWCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5,7-trimethyladamantan-1-yl)acetic acid
• IUPAC Traditional name: (3,5,7-trimethyladamantan-1-yl)acetic acid
• Synonyms: 2-(3,5,7-trimethyladamantan-1-yl)acetic acid

Database IDs

• MDL Number: MFCD00167804
• PubChem SID: 164319366
• PubChem CID: 4231833

CALCULATED PROPERTIES

• Acid pKa: 4.9214697
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5327885
• LogD (pH = 7.4): 0.7695822
• Log P: 3.2125518
• Molar Refractivity: 66.3628 cm^3
• Polarizability: 26.678982 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.681

Product Information

• Purity: 95%