1-butan-2-yl-4-tert-butylbenzene;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate);1,1,1-trifluoropropan-2-yl 9-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate

C104H131F27O32 — CID 161240706

About 1-butan-2-yl-4-tert-butylbenzene;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate);1,1,1-trifluoropropan-2-yl 9-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate

1-butan-2-yl-4-tert-butylbenzene;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate);1,1,1-trifluoropropan-2-yl 9-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate (PubChem CID 161240706) has the molecular formula C104H131F27O32 and a molecular weight of 2406.11 g/mol. Its IUPAC name is 1-butan-2-yl-4-tert-butylbenzene;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate);1,1,1-trifluoropropan-2-yl 9-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 1-butan-2-yl-4-tert-butylbenzene;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate);1,1,1-trifluoropropan-2-yl 9-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate
• PubChem CID: 161240706
• Molecular Formula: C104H131F27O32
• Molecular Weight: 2406.11 g/mol
• Exact Mass: 2404.82
• IUPAC Name: 1-butan-2-yl-4-tert-butylbenzene;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate);1,1,1-trifluoropropan-2-yl 9-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC(C)(C1CCC(C(C)(O)C(F)(F)F)CC1)C(F)(F)F.CCC(C)(C)C(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OCC(=O)OC1C2CC(C3C(=O)OCC23)C1C(=O)OC(C)C(F)(F)F.CCC(C)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C21H27F3O8.C18H28F6O3.3C17H18F6O7.C14H22/c1-5-20(3,4)19(28)30-8-13(25)32-16-10-6-11(14-12(10)7-29-17(14)26)15(16)18(27)31-9(2)21(22,23)24;1-6-14(2,3)13(25)27-16(5,18(22,23)24)12-9-7-11(8-10-12)15(4,26)17(19,20)21;3*1-4-15(2,3)14(26)29-10-8-6(5-7(27-8)9(10)28-11(5)24)12(25)30-13(16(18,19)20)17(21,22)23;1-6-11(2)12-7-9-13(10-8-12)14(3,4)5/h9-12,14-16H,5-8H2,1-4H3;11-12,26H,6-10H2,1-5H3;3*5-10,13H,4H2,1-3H3;7-11H,6H2,1-5H3
• InChIKey: UZYPETQFXGMFCT-UHFFFAOYSA-N
• XLogP: 19.26
• TPSA: 416.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 32
• Rotatable Bonds: 29
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2406.11
LogP ≤ 5	19.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-tert-butylbenzene;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate);1,1,1-trifluoropropan-2-yl 9-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate?

The IUPAC name of 1-butan-2-yl-4-tert-butylbenzene;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate);1,1,1-trifluoropropan-2-yl 9-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate (CID 161240706) is 1-butan-2-yl-4-tert-butylbenzene;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate);1,1,1-trifluoropropan-2-yl 9-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate.

What is the SMILES notation for 1-butan-2-yl-4-tert-butylbenzene;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate);1,1,1-trifluoropropan-2-yl 9-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate?

The canonical SMILES for 1-butan-2-yl-4-tert-butylbenzene;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate);1,1,1-trifluoropropan-2-yl 9-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(C1CCC(C(C)(O)C(F)(F)F)CC1)C(F)(F)F.CCC(C)(C)C(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OCC(=O)OC1C2CC(C3C(=O)OCC23)C1C(=O)OC(C)C(F)(F)F.CCC(C)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 1-butan-2-yl-4-tert-butylbenzene;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate);1,1,1-trifluoropropan-2-yl 9-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate?

The InChIKey is UZYPETQFXGMFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3O8.C18H28F6O3.3C17H18F6O7.C14H22/c1-5-20(3,4)19(28)30-8-13(25)32-16-10-6-11(14-12(10)7-29-17(14)26)15(16)18(27)31-9(2)21(22,23)24;1-6-14(2,3)13(25)27-16(5,18(22,23)24)12-9-7-11(8-10-12)15(4,26)17(19,20)21;3*1-4-15(2,3)14(26)29-10-8-6(5-7(27-8)9(10)28-11(5)24)12(25)30-13(16(18,19)20)17(21,22)23;1-6-11(2)12-7-9-13(10-8-12)14(3,4)5/h9-12,14-16H,5-8H2,1-4H3;11-12,26H,6-10H2,1-5H3;3*5-10,13H,4H2,1-3H3;7-11H,6H2,1-5H3.

What are the key properties of 1-butan-2-yl-4-tert-butylbenzene;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate);1,1,1-trifluoropropan-2-yl 9-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate?

1-butan-2-yl-4-tert-butylbenzene;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate);1,1,1-trifluoropropan-2-yl 9-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 2406.11 g/mol, XLogP of 19.26, 29 rotatable bonds, 1 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-4-tert-butylbenzene;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate);1,1,1-trifluoropropan-2-yl 9-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 161240706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).