1-butan-2-yl-4-tert-butylbenzene;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate)

C80H95F21O22 — CID 158745198

About 1-butan-2-yl-4-tert-butylbenzene;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate)

1-butan-2-yl-4-tert-butylbenzene;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate) (PubChem CID 158745198) has the molecular formula C80H95F21O22 and a molecular weight of 1807.58 g/mol. Its IUPAC name is 1-butan-2-yl-4-tert-butylbenzene;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate).

Molecular Properties

• Compound Name: 1-butan-2-yl-4-tert-butylbenzene;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate)
• PubChem CID: 158745198
• Molecular Formula: C80H95F21O22
• Molecular Weight: 1807.58 g/mol
• Exact Mass: 1806.60
• IUPAC Name: 1-butan-2-yl-4-tert-butylbenzene;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate)
• SMILES: CCC(C)(C)C(=O)OC1C(=O)OC2C3OC(C)(c4ccc(C(=O)OC(C(F)(F)F)C(F)(F)F)cc4)OC3OC12.CCC(C)(C)C(=O)OC1C(=O)OC2C3OC(C)(c4ccc(C(=O)OC(C(F)(F)F)C(F)(F)F)cc4)OC3OC12.CCC(C)(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.CCC(C)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/2C24H24F6O9.C18H25F9O4.C14H22/c2*1-5-21(2,3)20(33)36-14-12-13(34-17(14)32)15-18(35-12)39-22(4,38-15)11-8-6-10(7-9-11)16(31)37-19(23(25,26)27)24(28,29)30;1-5-13(2,3)12(28)31-11-7-9(14(4,29)16(19,20)21)6-10(8-11)15(30,17(22,23)24)18(25,26)27;1-6-11(2)12-7-9-13(10-8-12)14(3,4)5/h2*6-9,12-15,18-19H,5H2,1-4H3;9-11,29-30H,5-8H2,1-4H3;7-11H,6H2,1-5H3
• InChIKey: IMUJWDZMZOIORW-UHFFFAOYSA-N
• XLogP: 17.26
• TPSA: 279.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1807.58
LogP ≤ 5	17.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

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;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate)?

The IUPAC name of 1-butan-2-yl-4-tert-butylbenzene;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate) (CID 158745198) is 1-butan-2-yl-4-tert-butylbenzene;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate).

What is the SMILES notation for 1-butan-2-yl-4-tert-butylbenzene;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate)?

The canonical SMILES for 1-butan-2-yl-4-tert-butylbenzene;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate) is CCC(C)(C)C(=O)OC1C(=O)OC2C3OC(C)(c4ccc(C(=O)OC(C(F)(F)F)C(F)(F)F)cc4)OC3OC12.CCC(C)(C)C(=O)OC1C(=O)OC2C3OC(C)(c4ccc(C(=O)OC(C(F)(F)F)C(F)(F)F)cc4)OC3OC12.CCC(C)(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.CCC(C)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 1-butan-2-yl-4-tert-butylbenzene;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate)?

The InChIKey is IMUJWDZMZOIORW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H24F6O9.C18H25F9O4.C14H22/c2*1-5-21(2,3)20(33)36-14-12-13(34-17(14)32)15-18(35-12)39-22(4,38-15)11-8-6-10(7-9-11)16(31)37-19(23(25,26)27)24(28,29)30;1-5-13(2,3)12(28)31-11-7-9(14(4,29)16(19,20)21)6-10(8-11)15(30,17(22,23)24)18(25,26)27;1-6-11(2)12-7-9-13(10-8-12)14(3,4)5/h2*6-9,12-15,18-19H,5H2,1-4H3;9-11,29-30H,5-8H2,1-4H3;7-11H,6H2,1-5H3.

What are the key properties of 1-butan-2-yl-4-tert-butylbenzene;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate)?

1-butan-2-yl-4-tert-butylbenzene;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate) has a molecular weight of 1807.58 g/mol, XLogP of 17.26, 19 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-4-tert-butylbenzene;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate) is sourced from PubChem (CID 158745198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).