3-ethyl-5-hydroxyadamantane-1-carboxylic acid

• ChemBase ID: 310764
• Molecular Formular: C13H20O3
• Molecular Mass: 224.2961
• Monoisotopic Mass: 224.1412445
• SMILES: C12(C(=O)O)CC3(CC(C1)(CC(C2)C3)CC)O
• Canonical SMILES: CCC12CC3CC(C1)(O)CC(C2)(C3)C(=O)O
• InChI: InChI=1S/C13H20O3/c1-2-11-3-9-4-12(6-11,10(14)15)8-13(16,5-9)7-11/h9,16H,2-8H2,1H3,(H,14,15)
• InChIKey: OWTGEISDJULWJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-5-hydroxyadamantane-1-carboxylic acid
• IUPAC Traditional name: 3-ethyl-5-hydroxyadamantane-1-carboxylic acid
• Synonyms: 3-ethyl-5-hydroxyadamantane-1-carboxylic acid

Database IDs

• CAS Number: 466683-24-9
• MDL Number: MFCD02208122

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.81665325
• LogD (pH = 7.4): -0.9566218
• Log P: 1.8091848
• Molar Refractivity: 59.1465 cm^3
• Polarizability: 23.640326 Å^3
• Polar Surface Area: 57.53 Å^2