4-(2,6,6-trimethyloxan-2-yl)but-3-yn-2-ol

• ChemBase ID: 119670
• Molecular Formular: C12H20O2
• Molecular Mass: 196.286
• Monoisotopic Mass: 196.14632988
• SMILES: C(#CC(O)C)C1(OC(CCC1)(C)C)C
• Canonical SMILES: CC(C#CC1(C)CCCC(O1)(C)C)O
• InChI: InChI=1S/C12H20O2/c1-10(13)6-9-12(4)8-5-7-11(2,3)14-12/h10,13H,5,7-8H2,1-4H3
• InChIKey: PCGPJMKCVJTOHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,6,6-trimethyloxan-2-yl)but-3-yn-2-ol
• IUPAC Traditional name: 4-(2,6,6-trimethyloxan-2-yl)but-3-yn-2-ol
• Synonyms: 4-(2,6,6-trimethyltetrahydro-2H-pyran-2-yl)but-3-yn-2-ol

Database IDs

• PubChem SID: 162107847
• PubChem CID: 2832768

CALCULATED PROPERTIES

• Acid pKa: 13.99353
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.212728
• LogD (pH = 7.4): 2.2127278
• Log P: 2.212728
• Molar Refractivity: 57.7944 cm^3
• Polarizability: 22.31504 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds