2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate

C64H91F15O12 — CID 90723379

About 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate

2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 90723379) has the molecular formula C64H91F15O12 and a molecular weight of 1337.39 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

• Compound Name: 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
• PubChem CID: 90723379
• Molecular Formula: C64H91F15O12
• Molecular Weight: 1337.39 g/mol
• Exact Mass: 1336.63
• IUPAC Name: 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
• SMILES: CC1C2CC(C(=O)OC(C)(C)C)C(C2)C1C.CCC(C)(C(=O)OC1C2CC3(C(F)(F)F)C(=O)OC1C3O2)C(F)(F)F.CCC(C)(C(=O)OC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2)C(F)(F)F.CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C19H32O2.C17H21F9O3.C14H14F6O5.C14H24O2/c1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-3-13(2,15(18,19)20)12(27)29-11-6-8-4-9(10(11)5-8)7-14(28,16(21,22)23)17(24,25)26;1-3-11(2,13(15,16)17)9(21)24-6-5-4-12(14(18,19)20)8(23-5)7(6)25-10(12)22;1-8-9(2)11-6-10(8)7-12(11)13(15)16-14(3,4)5/h13-15H,6-12H2,1-5H3;8-11,28H,3-7H2,1-2H3;5-8H,3-4H2,1-2H3;8-12H,6-7H2,1-5H3
• InChIKey: LYKUFYGDXWKFEL-UHFFFAOYSA-N
• XLogP: 15.91
• TPSA: 160.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1337.39
LogP ≤ 5	15.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate?

The IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate (CID 90723379) is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate.

What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate?

The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate is CC1C2CC(C(=O)OC(C)(C)C)C(C2)C1C.CCC(C)(C(=O)OC1C2CC3(C(F)(F)F)C(=O)OC1C3O2)C(F)(F)F.CCC(C)(C(=O)OC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2)C(F)(F)F.CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate?

The InChIKey is LYKUFYGDXWKFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2.C17H21F9O3.C14H14F6O5.C14H24O2/c1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-3-13(2,15(18,19)20)12(27)29-11-6-8-4-9(10(11)5-8)7-14(28,16(21,22)23)17(24,25)26;1-3-11(2,13(15,16)17)9(21)24-6-5-4-12(14(18,19)20)8(23-5)7(6)25-10(12)22;1-8-9(2)11-6-10(8)7-12(11)13(15)16-14(3,4)5/h13-15H,6-12H2,1-5H3;8-11,28H,3-7H2,1-2H3;5-8H,3-4H2,1-2H3;8-12H,6-7H2,1-5H3.

What are the key properties of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate?

2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 1337.39 g/mol, XLogP of 15.91, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 90723379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).