3-[4-(3-carboxyadamantan-1-yl)phenyl]adamantane-1-carboxylic acid

• ChemBase ID: 58468
• Molecular Formular: C28H34O4
• Molecular Mass: 434.56716
• Monoisotopic Mass: 434.24570957
• SMILES: C1C2CC3CC1(CC(C3)(C2)C(=O)O)c1ccc(cc1)C12CC3CC(C1)CC(C2)(C3)C(=O)O
• Canonical SMILES: OC(=O)C12CC3CC(C1)CC(C2)(C3)c1ccc(cc1)C12CC3CC(C1)CC(C2)(C3)C(=O)O
• InChI: InChI=1S/C28H34O4/c29-23(30)27-11-17-5-18(12-27)8-25(7-17,15-27)21-1-2-22(4-3-21)26-9-19-6-20(10-26)14-28(13-19,16-26)24(31)32/h1-4,17-20H,5-16H2,(H,29,30)(H,31,32)
• InChIKey: SEBFRJUCYLOQKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3-carboxyadamantan-1-yl)phenyl]adamantane-1-carboxylic acid
• IUPAC Traditional name: 3-[4-(3-carboxyadamantan-1-yl)phenyl]adamantane-1-carboxylic acid
• Synonyms: 3,3'-(1,4-Phenylene)diadamantane-1-carboxylic acid

Database IDs

• MDL Number: MFCD04128983
• PubChem SID: 162063231
• PubChem CID: 3417417

CALCULATED PROPERTIES

• Acid pKa: 3.9766238
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1630642
• LogD (pH = 7.4): -0.30425715
• Log P: 5.654009
• Molar Refractivity: 119.8588 cm^3
• Polarizability: 47.489292 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false