2-[4-(adamantan-1-yl)phenoxy]acetic acid

• ChemBase ID: 310605
• Molecular Formular: C18H22O3
• Molecular Mass: 286.36548
• Monoisotopic Mass: 286.15689456
• SMILES: C12(c3ccc(OCC(=O)O)cc3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: OC(=O)COc1ccc(cc1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C18H22O3/c19-17(20)11-21-16-3-1-15(2-4-16)18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14H,5-11H2,(H,19,20)
• InChIKey: WIWCHWGNONICJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(adamantan-1-yl)phenoxy]acetic acid
• IUPAC Traditional name: 4-(adamantan-1-yl)phenoxyacetic acid
• Synonyms: [4-(1-adamantyl)phenoxy]acetic acid

Database IDs

• CAS Number: 52804-26-9
• MDL Number: MFCD00168197

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8302743
• LogD (pH = 7.4): 0.33130637
• Log P: 3.6421998
• Molar Refractivity: 79.3139 cm^3
• Polarizability: 31.346794 Å^3
• Polar Surface Area: 46.53 Å^2