1-butan-2-yl-4-tert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2,2-dimethylbutanoyloxy)propanedioate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate

C103H141F24NO26 — CID 159854441

About 1-butan-2-yl-4-tert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2,2-dimethylbutanoyloxy)propanedioate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate

1-butan-2-yl-4-tert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2,2-dimethylbutanoyloxy)propanedioate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate (PubChem CID 159854441) has the molecular formula C103H141F24NO26 and a molecular weight of 2265.19 g/mol. Its IUPAC name is 1-butan-2-yl-4-tert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2,2-dimethylbutanoyloxy)propanedioate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 1-butan-2-yl-4-tert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2,2-dimethylbutanoyloxy)propanedioate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
• PubChem CID: 159854441
• Molecular Formula: C103H141F24NO26
• Molecular Weight: 2265.19 g/mol
• Exact Mass: 2263.94
• IUPAC Name: 1-butan-2-yl-4-tert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2,2-dimethylbutanoyloxy)propanedioate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC(C(=O)OC(C)C(F)(F)F)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)c1ccc(C(C)(C)C)cc1.CCCCC(CC)COC(=O)C(C)(C)CC
• InChI: InChI=1S/2C18H20F6O6.C15H17F9O6.C15H19NO4.C14H28O2.C14H22.C9H15F3O2/c2*1-4-16(2,3)15(27)29-11-7-5-6-8(12(25)28-10(6)11)9(7)13(26)30-14(17(19,20)21)18(22,23)24;1-5-12(3,4)11(27)29-7(8(25)28-6(2)13(16,17)18)9(26)30-10(14(19,20)21)15(22,23)24;1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-6-9-10-12(7-2)11-16-13(15)14(4,5)8-3;1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;1-5-8(3,4)7(13)14-6(2)9(10,11)12/h2*6-11,14H,4-5H2,1-3H3;6-7,10H,5H2,1-4H3;8-11H,4-6H2,1-3H3;12H,6-11H2,1-5H3;7-11H,6H2,1-5H3;6H,5H2,1-4H3
• InChIKey: NQIPNNGBQGQKSN-UHFFFAOYSA-N
• XLogP: 23.63
• TPSA: 365.69 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 33
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2265.19
LogP ≤ 5	23.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-tert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2,2-dimethylbutanoyloxy)propanedioate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?

The IUPAC name of 1-butan-2-yl-4-tert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2,2-dimethylbutanoyloxy)propanedioate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate (CID 159854441) is 1-butan-2-yl-4-tert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2,2-dimethylbutanoyloxy)propanedioate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate.

What is the SMILES notation for 1-butan-2-yl-4-tert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2,2-dimethylbutanoyloxy)propanedioate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?

The canonical SMILES for 1-butan-2-yl-4-tert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2,2-dimethylbutanoyloxy)propanedioate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C(=O)OC(C)C(F)(F)F)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)c1ccc(C(C)(C)C)cc1.CCCCC(CC)COC(=O)C(C)(C)CC.

What is the InChIKey of 1-butan-2-yl-4-tert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2,2-dimethylbutanoyloxy)propanedioate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?

The InChIKey is NQIPNNGBQGQKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H20F6O6.C15H17F9O6.C15H19NO4.C14H28O2.C14H22.C9H15F3O2/c2*1-4-16(2,3)15(27)29-11-7-5-6-8(12(25)28-10(6)11)9(7)13(26)30-14(17(19,20)21)18(22,23)24;1-5-12(3,4)11(27)29-7(8(25)28-6(2)13(16,17)18)9(26)30-10(14(19,20)21)15(22,23)24;1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-6-9-10-12(7-2)11-16-13(15)14(4,5)8-3;1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;1-5-8(3,4)7(13)14-6(2)9(10,11)12/h2*6-11,14H,4-5H2,1-3H3;6-7,10H,5H2,1-4H3;8-11H,4-6H2,1-3H3;12H,6-11H2,1-5H3;7-11H,6H2,1-5H3;6H,5H2,1-4H3.

What are the key properties of 1-butan-2-yl-4-tert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2,2-dimethylbutanoyloxy)propanedioate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?

1-butan-2-yl-4-tert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2,2-dimethylbutanoyloxy)propanedioate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate has a molecular weight of 2265.19 g/mol, XLogP of 23.63, 33 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-4-tert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2,2-dimethylbutanoyloxy)propanedioate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 159854441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).