2-[3-(tert-butylperoxy)-3-methylbut-1-yn-1-yl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl 2-methylprop-2-enoate

• ChemBase ID: 200501
• Molecular Formular: C23H36O4
• Molecular Mass: 376.52954
• Monoisotopic Mass: 376.26135963
• SMILES: C1(C2C(C(C(C2)C1)(C)C)C)(C#CC(OOC(C)(C)C)(C)C)OC(=O)C(=C)C
• Canonical SMILES: CC(=C)C(=O)OC1(C#CC(OOC(C)(C)C)(C)C)CC2CC1C(C2(C)C)C
• InChI: InChI=1S/C23H36O4/c1-15(2)19(24)25-23(12-11-21(7,8)27-26-20(4,5)6)14-17-13-18(23)16(3)22(17,9)10/h16-18H,1,13-14H2,2-10H3
• InChIKey: OBEDIMGIHQHZOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(tert-butylperoxy)-3-methylbut-1-yn-1-yl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl 2-methylprop-2-enoate
• IUPAC Traditional name: 2-[3-(tert-butylperoxy)-3-methylbut-1-yn-1-yl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl 2-methylprop-2-enoate

Database IDs

• PubChem SID: 164256411
• PubChem CID: 3847914

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.0106964
• LogD (pH = 7.4): 6.0106964
• Log P: 6.0106964
• Molar Refractivity: 107.0615 cm^3
• Polarizability: 42.44174 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds