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

• ChemBase ID: 139086
• Molecular Formular: C13H20O2
• Molecular Mass: 208.2967
• Monoisotopic Mass: 208.14632988
• SMILES: C[C@@]12C[C@H]3C[C@@H](C1)C[C@](C3)(C2)CC(=O)O
• Canonical SMILES: OC(=O)C[C@]12C[C@@H]3C[C@H](C1)C[C@](C2)(C3)C
• InChI: InChI=1S/C13H20O2/c1-12-3-9-2-10(4-12)6-13(5-9,8-12)7-11(14)15/h9-10H,2-8H2,1H3,(H,14,15)/t9-,10+,12-,13+
• InChIKey: OIASGIUDXARLDU-NIFPGPBJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1s,3r,5R,7S)-3-methyladamantan-1-yl]acetic acid
• IUPAC Traditional name: [(1s,3r,5R,7S)-3-methyladamantan-1-yl]acetic acid
• Synonyms: 3-Methyl-1-adamantaneacetic acid; 3-甲基-1-金刚烷乙酸

Database IDs

• CAS Number: 14202-13-2
• MDL Number: MFCD00074754
• PubChem SID: 162233336
• PubChem CID: 768227

CALCULATED PROPERTIES

• Acid pKa: 4.8323884
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8608751
• LogD (pH = 7.4): 0.088674404
• Log P: 2.6124578
• Molar Refractivity: 57.4126 cm^3
• Polarizability: 22.99868 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C13H20O2