(1r,3s,5R,7S)-3-ethyladamantane-1-carboxylic acid

• ChemBase ID: 74050
• Molecular Formular: C13H20O2
• Molecular Mass: 208.2967
• Monoisotopic Mass: 208.14632988
• SMILES: [C@H]12C[C@@H]3C[C@](C1)(C[C@](C3)(C2)C(=O)O)CC
• Canonical SMILES: CC[C@]12C[C@@H]3C[C@H](C1)C[C@@](C2)(C3)C(=O)O
• InChI: InChI=1S/C13H20O2/c1-2-12-4-9-3-10(5-12)7-13(6-9,8-12)11(14)15/h9-10H,2-8H2,1H3,(H,14,15)/t9?,10?,12-,13+
• InChIKey: ZJBLNYRNJSFPQO-UZIHZSBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,3s,5R,7S)-3-ethyladamantane-1-carboxylic acid
• IUPAC Traditional name: (1r,3s,5R,7S)-3-ethyladamantane-1-carboxylic acid
• Synonyms: 3-Ethyladamantanecarboxylic acid

Database IDs

• CAS Number: 37845-05-9
• MDL Number: MFCD00218938
• PubChem SID: 162038969
• PubChem CID: 726627

CALCULATED PROPERTIES

• Acid pKa: 4.7423925
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2975764
• LogD (pH = 7.4): 0.5205656
• Log P: 3.124392
• Molar Refractivity: 57.4644 cm^3
• Polarizability: 22.99868 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-96°C

Safety Information

• Storage Warning: Irritant