2-[(1r,3R,5S,7r)-3,5-dimethyladamantan-1-yl]acetic acid

• ChemBase ID: 140914
• Molecular Formular: C14H22O2
• Molecular Mass: 222.32328
• Monoisotopic Mass: 222.16197994
• SMILES: C[C@@]12C[C@@H]3C[C@@](C1)(C[C@](C3)(C2)CC(=O)O)C
• Canonical SMILES: OC(=O)C[C@]12C[C@@H]3C[C@@](C2)(C[C@@](C1)(C3)C)C
• InChI: InChI=1S/C14H22O2/c1-12-3-10-4-13(2,7-12)9-14(5-10,8-12)6-11(15)16/h10H,3-9H2,1-2H3,(H,15,16)/t10-,12+,13-,14-
• InChIKey: FUOXJVUIQUYDDI-OPAWKCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1r,3R,5S,7r)-3,5-dimethyladamantan-1-yl]acetic acid
• IUPAC Traditional name: [(1r,3R,5S,7r)-3,5-dimethyladamantan-1-yl]acetic acid
• Synonyms: 3,5-Dimethyltricyclo[3.3.1.13,7]decane-1-acetic acid; 3,5-Dimethyladamantane-1-acetic acid; 3,5-二甲基三环[3.3.1.13,7]癸烷-1-乙酸; 3,5-二甲基金刚烷-1-乙酸

Database IDs

• CAS Number: 14202-14-3
• MDL Number: MFCD00077207
• PubChem SID: 162235152; 24885524
• PubChem CID: 6938824

CALCULATED PROPERTIES

• Acid pKa: 4.879862
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1995475
• LogD (pH = 7.4): 0.4316105
• Log P: 2.912505
• Molar Refractivity: 61.8877 cm^3
• Polarizability: 24.838379 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-114 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H22O2

DETAILS

Sigma Aldrich - 679976

Packaging
1 g in glass bottle