1-(2,6,6-trimethyloxan-2-yl)pent-1-yn-3-ol

• ChemBase ID: 119531
• Molecular Formular: C13H22O2
• Molecular Mass: 210.31258
• Monoisotopic Mass: 210.16197994
• SMILES: C(#CC(O)CC)C1(OC(CCC1)(C)C)C
• Canonical SMILES: CCC(C#CC1(C)CCCC(O1)(C)C)O
• InChI: InChI=1S/C13H22O2/c1-5-11(14)7-10-13(4)9-6-8-12(2,3)15-13/h11,14H,5-6,8-9H2,1-4H3
• InChIKey: UFKBZKNMUMXNIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6,6-trimethyloxan-2-yl)pent-1-yn-3-ol
• IUPAC Traditional name: 1-(2,6,6-trimethyloxan-2-yl)pent-1-yn-3-ol
• Synonyms: 1-(2,6,6-trimethyltetrahydro-2H-pyran-2-yl)pent-1-yn-3-ol

Database IDs

• PubChem SID: 162107981
• PubChem CID: 2832769

CALCULATED PROPERTIES

• Acid pKa: 13.6217985
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7352505
• LogD (pH = 7.4): 2.7352502
• Log P: 2.7352505
• Molar Refractivity: 62.3184 cm^3
• Polarizability: 24.15707 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds