1-ethynyladamantane

• ChemBase ID: 796416
• Molecular Formular: C12H16
• Molecular Mass: 160.25544
• Monoisotopic Mass: 160.12520051
• SMILES: C1C2CC3CC1(CC(C2)C3)C#C
• Canonical SMILES: C#CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C12H16/c1-2-12-6-9-3-10(7-12)5-11(4-9)8-12/h1,9-11H,3-8H2
• InChIKey: KJNCIYYNPLWHDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynyladamantane
• IUPAC Traditional name: 1-ethynyladamantane
• Synonyms: 1-EthynyladaMantane

Database IDs

• CAS Number: 40430-66-8

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8254976
• LogD (pH = 7.4): 2.8254976
• Log P: 2.8254976
• Molar Refractivity: 49.7337 cm^3
• Polarizability: 19.571022 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%