(1-ethynylcyclopentyl)benzene

• ChemBase ID: 799495
• Molecular Formular: C13H14
• Molecular Mass: 170.25026
• Monoisotopic Mass: 170.10955045
• SMILES: c1(ccccc1)C1(CCCC1)C#C
• Canonical SMILES: C#CC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C13H14/c1-2-13(10-6-7-11-13)12-8-4-3-5-9-12/h1,3-5,8-9H,6-7,10-11H2
• InChIKey: XDDJJZYKHFFSBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-ethynylcyclopentyl)benzene
• IUPAC Traditional name: (1-ethynylcyclopentyl)benzene
• Synonyms: (1-ethynylcyclopentyl)benzene

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5811274
• LogD (pH = 7.4): 3.5811274
• Log P: 3.5811274
• Molar Refractivity: 55.1863 cm^3
• Polarizability: 21.460592 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1

PROPERTIES

Product Information

• Purity: 98%