1-(adamantan-1-yl)adamantane

• ChemBase ID: 58419
• Molecular Formular: C20H30
• Molecular Mass: 270.4522
• Monoisotopic Mass: 270.23475096
• SMILES: C1C2CC3CC1(CC(C2)C3)C12CC3CC(C1)CC(C3)C2
• Canonical SMILES: C1C2CC3CC1CC(C2)(C3)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H30/c1-13-2-15-3-14(1)8-19(7-13,9-15)20-10-16-4-17(11-20)6-18(5-16)12-20/h13-18H,1-12H2
• InChIKey: MPXKIFWZOQVOLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)adamantane
• IUPAC Traditional name: 1-(adamantan-1-yl)adamantane
• Synonyms: 1,1'-Bi(tricyclo[3.3.1.1~3,7~]decane)

Database IDs

• MDL Number: MFCD01910632
• PubChem SID: 162063182
• PubChem CID: 138028

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.023304
• LogD (pH = 7.4): 5.023304
• Log P: 5.023304
• Molar Refractivity: 82.338 cm^3
• Polarizability: 33.229065 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false