2-(adamantan-1-yloxy)acetic acid

• ChemBase ID: 30875
• Molecular Formular: C12H18O3
• Molecular Mass: 210.26952
• Monoisotopic Mass: 210.12559444
• SMILES: C12(OCC(=O)O)CC3CC(C2)CC(C1)C3
• Canonical SMILES: OC(=O)COC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C12H18O3/c13-11(14)7-15-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,13,14)
• InChIKey: RYNSYNZPEBDAAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yloxy)acetic acid
• IUPAC Traditional name: (adamantan-1-yloxy)acetic acid
• Synonyms: (Adamantan-1-yloxy)-acetic acid

Database IDs

• MDL Number: MFCD00193825
• PubChem SID: 160994182
• PubChem CID: 6484207

CALCULATED PROPERTIES

• Acid pKa: 4.1814985
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.35772845
• LogD (pH = 7.4): -1.3520204
• Log P: 1.6939392
• Molar Refractivity: 54.7139 cm^3
• Polarizability: 21.877224 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false