2-bicyclo[2.2.1]heptanyl 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.2.13,6.02,7]tridecanyl) 2,2-dimethylbutanoate;tris((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol

C162H254F6O31 — CID 161408827

About 2-bicyclo[2.2.1]heptanyl 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.2.13,6.02,7]tridecanyl) 2,2-dimethylbutanoate;tris((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol

2-bicyclo[2.2.1]heptanyl 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.2.13,6.02,7]tridecanyl) 2,2-dimethylbutanoate;tris((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol (PubChem CID 161408827) has the molecular formula C162H254F6O31 and a molecular weight of 2811.77 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanyl 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.2.13,6.02,7]tridecanyl) 2,2-dimethylbutanoate;tris((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol.

Molecular Properties

• Compound Name: 2-bicyclo[2.2.1]heptanyl 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.2.13,6.02,7]tridecanyl) 2,2-dimethylbutanoate;tris((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol
• PubChem CID: 161408827
• Molecular Formula: C162H254F6O31
• Molecular Weight: 2811.77 g/mol
• Exact Mass: 2809.82
• IUPAC Name: 2-bicyclo[2.2.1]heptanyl 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.2.13,6.02,7]tridecanyl) 2,2-dimethylbutanoate;tris((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol
• SMILES: CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(CC3)C21.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1CC2CCC1C2.CCC(O)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C21H34O2.2C17H28O2.3C16H26O3.2C14H20O4.C13H18O5.C13H22O2.C5H6F6O/c1-5-20(3,4)19(22)23-21(6-2)12-15-11-16(21)18-14-9-7-13(8-10-14)17(15)18;2*1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;3*1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;2*1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-13(2,3)12(14)15-11-8-9-5-6-10(11)7-9;1-2-3(12,4(6,7)8)5(9,10)11/h13-18H,5-12H2,1-4H3;2*11-14H,5-10H2,1-4H3;3*11-12,18H,4-10H2,1-3H3;2*7-11H,4-6H2,1-3H3;6-10H,4-5H2,1-3H3;9-11H,4-8H2,1-3H3;12H,2H2,1H3
• InChIKey: VVEYRPBPBXVHCZ-UHFFFAOYSA-N
• XLogP: 33.00
• TPSA: 432.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 32
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2811.77
LogP ≤ 5	33.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanyl 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.2.13,6.02,7]tridecanyl) 2,2-dimethylbutanoate;tris((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol?

The IUPAC name of 2-bicyclo[2.2.1]heptanyl 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.2.13,6.02,7]tridecanyl) 2,2-dimethylbutanoate;tris((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol (CID 161408827) is 2-bicyclo[2.2.1]heptanyl 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.2.13,6.02,7]tridecanyl) 2,2-dimethylbutanoate;tris((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol.

What is the SMILES notation for 2-bicyclo[2.2.1]heptanyl 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.2.13,6.02,7]tridecanyl) 2,2-dimethylbutanoate;tris((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol?

The canonical SMILES for 2-bicyclo[2.2.1]heptanyl 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.2.13,6.02,7]tridecanyl) 2,2-dimethylbutanoate;tris((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol is CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(CC3)C21.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1CC2CCC1C2.CCC(O)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 2-bicyclo[2.2.1]heptanyl 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.2.13,6.02,7]tridecanyl) 2,2-dimethylbutanoate;tris((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol?

The InChIKey is VVEYRPBPBXVHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2.2C17H28O2.3C16H26O3.2C14H20O4.C13H18O5.C13H22O2.C5H6F6O/c1-5-20(3,4)19(22)23-21(6-2)12-15-11-16(21)18-14-9-7-13(8-10-14)17(15)18;2*1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;3*1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;2*1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-13(2,3)12(14)15-11-8-9-5-6-10(11)7-9;1-2-3(12,4(6,7)8)5(9,10)11/h13-18H,5-12H2,1-4H3;2*11-14H,5-10H2,1-4H3;3*11-12,18H,4-10H2,1-3H3;2*7-11H,4-6H2,1-3H3;6-10H,4-5H2,1-3H3;9-11H,4-8H2,1-3H3;12H,2H2,1H3.

What are the key properties of 2-bicyclo[2.2.1]heptanyl 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.2.13,6.02,7]tridecanyl) 2,2-dimethylbutanoate;tris((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol?

2-bicyclo[2.2.1]heptanyl 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.2.13,6.02,7]tridecanyl) 2,2-dimethylbutanoate;tris((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol has a molecular weight of 2811.77 g/mol, XLogP of 33.00, 32 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bicyclo[2.2.1]heptanyl 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.2.13,6.02,7]tridecanyl) 2,2-dimethylbutanoate;tris((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol is sourced from PubChem (CID 161408827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).