3-acetyladamantane-1-carboxylic acid

• ChemBase ID: 252182
• Molecular Formular: C13H18O3
• Molecular Mass: 222.28022
• Monoisotopic Mass: 222.12559444
• SMILES: C12(CC3(C(=O)C)CC(C2)CC(C1)C3)C(=O)O
• Canonical SMILES: CC(=O)C12CC3CC(C1)CC(C2)(C3)C(=O)O
• InChI: InChI=1S/C13H18O3/c1-8(14)12-3-9-2-10(4-12)6-13(5-9,7-12)11(15)16/h9-10H,2-7H2,1H3,(H,15,16)
• InChIKey: MKSYFGOQROAZCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyladamantane-1-carboxylic acid
• IUPAC Traditional name: 3-acetyladamantane-1-carboxylic acid
• Synonyms: 3-acetyladamantane-1-carboxylic acid

Database IDs

• MDL Number: MFCD08246128
• PubChem SID: 164308092
• PubChem CID: 13225184

CALCULATED PROPERTIES

• Acid pKa: 4.427922
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0952628
• LogD (pH = 7.4): -0.6651805
• Log P: 2.2011416
• Molar Refractivity: 58.1317 cm^3
• Polarizability: 23.098433 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 1.516

Product Information

• Purity: 95%