3,5-bis(carboxymethyl)adamantane-1-carboxylic acid

• ChemBase ID: 71995
• Molecular Formular: C15H20O6
• Molecular Mass: 296.3157
• Monoisotopic Mass: 296.12598836
• SMILES: C1C2CC3(CC1(CC(C2)(C3)CC(=O)O)C(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CC12CC3CC(C1)(CC(=O)O)CC(C2)(C3)C(=O)O
• InChI: InChI=1S/C15H20O6/c16-10(17)4-13-1-9-2-14(6-13,5-11(18)19)8-15(3-9,7-13)12(20)21/h9H,1-8H2,(H,16,17)(H,18,19)(H,20,21)
• InChIKey: NYOPXQUPXOFJMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(carboxymethyl)adamantane-1-carboxylic acid
• IUPAC Traditional name: 3,5-bis(carboxymethyl)adamantane-1-carboxylic acid
• Synonyms: 3,5-Bis(carboxymethyl)adamantane-1-carboxylic acid

Database IDs

• PubChem SID: 162103849
• PubChem CID: 56763789

CALCULATED PROPERTIES

• Acid pKa: 3.65352
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.6989236
• LogD (pH = 7.4): -7.7876387
• Log P: 1.2285243
• Molar Refractivity: 69.8713 cm^3
• Polarizability: 27.888002 Å^3
• Polar Surface Area: 111.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT