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

• ChemBase ID: 119530
• Molecular Formular: C13H22O2
• Molecular Mass: 210.31258
• Monoisotopic Mass: 210.16197994
• SMILES: C(#CC(O)(C)C)C1(OC(CCC1)(C)C)C
• Canonical SMILES: CC1(C)CCCC(O1)(C)C#CC(O)(C)C
• InChI: InChI=1S/C13H22O2/c1-11(2,14)9-10-13(5)8-6-7-12(3,4)15-13/h14H,6-8H2,1-5H3
• InChIKey: YPIOECZVNPAIKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107648
• PubChem CID: 2832770

CALCULATED PROPERTIES

• Acid pKa: 13.781102
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4933047
• LogD (pH = 7.4): 2.4933045
• Log P: 2.4933047
• Molar Refractivity: 62.4326 cm^3
• Polarizability: 24.15707 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