5,5,6-trimethyl-2-{3-methyl-3-[(2-methylpentan-2-yl)peroxy]but-1-yn-1-yl}bicyclo[2.2.1]heptan-2-ol

• ChemBase ID: 185120
• Molecular Formular: C21H36O3
• Molecular Mass: 336.50874
• Monoisotopic Mass: 336.26644501
• SMILES: C1(C2C(C(C(C2)C1)(C)C)C)(C#CC(OOC(CCC)(C)C)(C)C)O
• Canonical SMILES: CCCC(OOC(C#CC1(O)CC2CC1C(C2(C)C)C)(C)C)(C)C
• InChI: InChI=1S/C21H36O3/c1-9-10-18(3,4)23-24-19(5,6)11-12-21(22)14-16-13-17(21)15(2)20(16,7)8/h15-17,22H,9-10,13-14H2,1-8H3
• InChIKey: YTVVIHAUIVTBQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5,6-trimethyl-2-{3-methyl-3-[(2-methylpentan-2-yl)peroxy]but-1-yn-1-yl}bicyclo[2.2.1]heptan-2-ol
• IUPAC Traditional name: 5,5,6-trimethyl-2-{3-methyl-3-[(2-methylpentan-2-yl)peroxy]but-1-yn-1-yl}bicyclo[2.2.1]heptan-2-ol

Database IDs

• PubChem SID: 164241030
• PubChem CID: 3760154

CALCULATED PROPERTIES

• Acid pKa: 12.95447
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.1514854
• LogD (pH = 7.4): 5.151484
• Log P: 5.1514854
• Molar Refractivity: 98.0302 cm^3
• Polarizability: 38.855053 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds