1-ethynylcycloheptan-1-ol

• ChemBase ID: 106862
• Molecular Formular: C9H14O
• Molecular Mass: 138.20686
• Monoisotopic Mass: 138.10446507
• SMILES: OC1(CCCCCC1)C#C
• Canonical SMILES: C#CC1(O)CCCCCC1
• InChI: InChI=1S/C9H14O/c1-2-9(10)7-5-3-4-6-8-9/h1,10H,3-8H2
• InChIKey: QKJJSXGDSZZUKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynylcycloheptan-1-ol
• IUPAC Traditional name: 1-ethynylcycloheptan-1-ol
• Synonyms: 1-ETHYNYL-1-CYCLOHEPTANOL

Database IDs

• CAS Number: 2809-78-1
• PubChem SID: 162089054
• PubChem CID: 137728

CALCULATED PROPERTIES

• Acid pKa: 16.682707
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8771139
• LogD (pH = 7.4): 1.8771139
• Log P: 1.8771139
• Molar Refractivity: 41.3463 cm^3
• Polarizability: 16.100006 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true