1-butan-2-yl-3,5-ditert-butylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate

C90H128F12O20 — CID 157068731

About 1-butan-2-yl-3,5-ditert-butylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate

1-butan-2-yl-3,5-ditert-butylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate (PubChem CID 157068731) has the molecular formula C90H128F12O20 and a molecular weight of 1757.97 g/mol. Its IUPAC name is 1-butan-2-yl-3,5-ditert-butylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate.

Molecular Properties

• Compound Name: 1-butan-2-yl-3,5-ditert-butylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
• PubChem CID: 157068731
• Molecular Formula: C90H128F12O20
• Molecular Weight: 1757.97 g/mol
• Exact Mass: 1756.88
• IUPAC Name: 1-butan-2-yl-3,5-ditert-butylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
• SMILES: CC1C2CC(C(=O)OC3C4CC5C3OC(=O)C5(C(=O)OC(C)C(F)(F)F)C4)C(C2)C1C.CCC(C)(C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(C)C(F)(F)F)C2)C(F)(F)F.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(C)C(F)(F)F)C2.CCC(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.CCCCC(CC)COC(=O)C(C)(C)CC
• InChI: InChI=1S/C22H27F3O6.C18H20F6O6.C18H23F3O6.C18H30.C14H28O2/c1-8-9(2)13-4-11(8)5-14(13)18(26)30-16-12-6-15-17(16)31-20(28)21(15,7-12)19(27)29-10(3)22(23,24)25;1-4-15(3,18(22,23)24)12(25)29-10-8-5-9-11(10)30-14(27)16(9,6-8)13(26)28-7(2)17(19,20)21;1-5-16(3,4)13(22)26-11-9-6-10-12(11)27-15(24)17(10,7-9)14(23)25-8(2)18(19,20)21;1-9-13(2)14-10-15(17(3,4)5)12-16(11-14)18(6,7)8;1-6-9-10-12(7-2)11-16-13(15)14(4,5)8-3/h8-17H,4-7H2,1-3H3;7-11H,4-6H2,1-3H3;8-12H,5-7H2,1-4H3;10-13H,9H2,1-8H3;12H,6-11H2,1-5H3
• InChIKey: ACEITFCFQIJIOL-UHFFFAOYSA-N
• XLogP: 19.35
• TPSA: 263.00 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1757.97
LogP ≤ 5	19.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

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-3,5-ditert-butylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?

The IUPAC name of 1-butan-2-yl-3,5-ditert-butylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate (CID 157068731) is 1-butan-2-yl-3,5-ditert-butylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate.

What is the SMILES notation for 1-butan-2-yl-3,5-ditert-butylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?

The canonical SMILES for 1-butan-2-yl-3,5-ditert-butylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate is CC1C2CC(C(=O)OC3C4CC5C3OC(=O)C5(C(=O)OC(C)C(F)(F)F)C4)C(C2)C1C.CCC(C)(C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(C)C(F)(F)F)C2)C(F)(F)F.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(C)C(F)(F)F)C2.CCC(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.CCCCC(CC)COC(=O)C(C)(C)CC.

What is the InChIKey of 1-butan-2-yl-3,5-ditert-butylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?

The InChIKey is ACEITFCFQIJIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3O6.C18H20F6O6.C18H23F3O6.C18H30.C14H28O2/c1-8-9(2)13-4-11(8)5-14(13)18(26)30-16-12-6-15-17(16)31-20(28)21(15,7-12)19(27)29-10(3)22(23,24)25;1-4-15(3,18(22,23)24)12(25)29-10-8-5-9-11(10)30-14(27)16(9,6-8)13(26)28-7(2)17(19,20)21;1-5-16(3,4)13(22)26-11-9-6-10-12(11)27-15(24)17(10,7-9)14(23)25-8(2)18(19,20)21;1-9-13(2)14-10-15(17(3,4)5)12-16(11-14)18(6,7)8;1-6-9-10-12(7-2)11-16-13(15)14(4,5)8-3/h8-17H,4-7H2,1-3H3;7-11H,4-6H2,1-3H3;8-12H,5-7H2,1-4H3;10-13H,9H2,1-8H3;12H,6-11H2,1-5H3.

What are the key properties of 1-butan-2-yl-3,5-ditert-butylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?

1-butan-2-yl-3,5-ditert-butylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate has a molecular weight of 1757.97 g/mol, XLogP of 19.35, 24 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-3,5-ditert-butylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate is sourced from PubChem (CID 157068731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).