2-(adamantan-2-yl)acetic acid

• ChemBase ID: 310846
• Molecular Formular: C12H18O2
• Molecular Mass: 194.27012
• Monoisotopic Mass: 194.13067982
• SMILES: C12C(C3CC(C1)CC(C2)C3)CC(=O)O
• Canonical SMILES: OC(=O)CC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C12H18O2/c13-12(14)6-11-9-2-7-1-8(4-9)5-10(11)3-7/h7-11H,1-6H2,(H,13,14)
• InChIKey: KVBKBENCOHRLFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-2-yl)acetic acid
• IUPAC Traditional name: adamantan-2-ylacetic acid
• Synonyms: 2-adamantylacetic acid

Database IDs

• CAS Number: 26082-22-4
• MDL Number: MFCD00193109

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5054072
• LogD (pH = 7.4): -0.27004626
• Log P: 2.2993824
• Molar Refractivity: 53.011 cm^3
• Polarizability: 21.160091 Å^3
• Polar Surface Area: 37.3 Å^2