1-(3-hydroxy-3-methylbut-1-yn-1-yl)cyclopentan-1-ol

• ChemBase ID: 76554
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: OC1(C#CC(O)(C)C)CCCC1
• Canonical SMILES: CC(C#CC1(O)CCCC1)(O)C
• InChI: InChI=1S/C10H16O2/c1-9(2,11)7-8-10(12)5-3-4-6-10/h11-12H,3-6H2,1-2H3
• InChIKey: HTZKJXWNKVXQDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxy-3-methylbut-1-yn-1-yl)cyclopentan-1-ol
• IUPAC Traditional name: 1-(3-hydroxy-3-methylbut-1-yn-1-yl)cyclopentan-1-ol
• Synonyms: 1-(3-Hydroxy-3-methylbut-1-yn-1-yl)cyclopentan-1-ol

Database IDs

• MDL Number: MFCD03408447
• PubChem SID: 162041458
• PubChem CID: 706954

CALCULATED PROPERTIES

• Acid pKa: 13.09708
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2407871
• LogD (pH = 7.4): 1.2407863
• Log P: 1.2407871
• Molar Refractivity: 48.4768 cm^3
• Polarizability: 18.561663 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant