1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate;[4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate;1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2,2-dimethylbutanoyloxy)propanedioate;(4-methylcyclohexyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate

C109H150F24O34 — CID 158214865

About 1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate;[4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate;1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2,2-dimethylbutanoyloxy)propanedioate;(4-methylcyclohexyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate

1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate;[4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate;1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2,2-dimethylbutanoyloxy)propanedioate;(4-methylcyclohexyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate (PubChem CID 158214865) has the molecular formula C109H150F24O34 and a molecular weight of 2460.32 g/mol. Its IUPAC name is 1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate;[4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate;1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2,2-dimethylbutanoyloxy)propanedioate;(4-methylcyclohexyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate.

Molecular Properties

• Compound Name: 1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate;[4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate;1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2,2-dimethylbutanoyloxy)propanedioate;(4-methylcyclohexyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
• PubChem CID: 158214865
• Molecular Formula: C109H150F24O34
• Molecular Weight: 2460.32 g/mol
• Exact Mass: 2458.96
• IUPAC Name: 1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate;[4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate;1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2,2-dimethylbutanoyloxy)propanedioate;(4-methylcyclohexyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
• SMILES: CCC(C)(C)C(=O)O.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)OC1C(=O)OC2C3OC(C)(CCCC(=O)OC(C(F)(F)F)C(F)(F)F)OC3OC12.CCC(C)(C)C(=O)OC1C(=O)OC2C3OC4(CCC(C(=O)OC(C(F)(F)F)C(F)(F)F)CC4)OC3OC12.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(C)C(F)(F)F)C2.CCC(C)(C)C(=O)OC1CCC(C)CC1.CCC(C)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C22H26F6O9.C21H26F6O9.C18H23F3O6.C15H17F9O6.C14H22.C13H24O2.C6H12O2/c1-4-19(2,3)18(31)34-12-10-11(32-15(12)30)13-16(33-10)37-20(36-13)7-5-9(6-8-20)14(29)35-17(21(23,24)25)22(26,27)28;1-5-18(2,3)17(30)34-12-10-11(32-14(12)29)13-15(33-10)36-19(4,35-13)8-6-7-9(28)31-16(20(22,23)24)21(25,26)27;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;1-5-12(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;1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;1-5-13(3,4)12(14)15-11-8-6-10(2)7-9-11;1-4-6(2,3)5(7)8/h9-13,16-17H,4-8H2,1-3H3;10-13,15-16H,5-8H2,1-4H3;8-12H,5-7H2,1-4H3;6-7,10H,5H2,1-4H3;7-11H,6H2,1-5H3;10-11H,5-9H2,1-4H3;4H2,1-3H3,(H,7,8)
• InChIKey: GCNHYMGHLVYQII-UHFFFAOYSA-N
• XLogP: 22.84
• TPSA: 434.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 33
• Rotatable Bonds: 32
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2460.32
LogP ≤ 5	22.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	33

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;2,2-dimethylbutanoic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate;[4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate;1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2,2-dimethylbutanoyloxy)propanedioate;(4-methylcyclohexyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?

The IUPAC name of 1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate;[4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate;1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2,2-dimethylbutanoyloxy)propanedioate;(4-methylcyclohexyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate (CID 158214865) is 1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate;[4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate;1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2,2-dimethylbutanoyloxy)propanedioate;(4-methylcyclohexyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate.

What is the SMILES notation for 1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate;[4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate;1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2,2-dimethylbutanoyloxy)propanedioate;(4-methylcyclohexyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?

The canonical SMILES for 1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate;[4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate;1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2,2-dimethylbutanoyloxy)propanedioate;(4-methylcyclohexyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate is CCC(C)(C)C(=O)O.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)OC1C(=O)OC2C3OC(C)(CCCC(=O)OC(C(F)(F)F)C(F)(F)F)OC3OC12.CCC(C)(C)C(=O)OC1C(=O)OC2C3OC4(CCC(C(=O)OC(C(F)(F)F)C(F)(F)F)CC4)OC3OC12.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(C)C(F)(F)F)C2.CCC(C)(C)C(=O)OC1CCC(C)CC1.CCC(C)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate;[4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate;1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2,2-dimethylbutanoyloxy)propanedioate;(4-methylcyclohexyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?

The InChIKey is GCNHYMGHLVYQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F6O9.C21H26F6O9.C18H23F3O6.C15H17F9O6.C14H22.C13H24O2.C6H12O2/c1-4-19(2,3)18(31)34-12-10-11(32-15(12)30)13-16(33-10)37-20(36-13)7-5-9(6-8-20)14(29)35-17(21(23,24)25)22(26,27)28;1-5-18(2,3)17(30)34-12-10-11(32-14(12)29)13-15(33-10)36-19(4,35-13)8-6-7-9(28)31-16(20(22,23)24)21(25,26)27;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;1-5-12(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;1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;1-5-13(3,4)12(14)15-11-8-6-10(2)7-9-11;1-4-6(2,3)5(7)8/h9-13,16-17H,4-8H2,1-3H3;10-13,15-16H,5-8H2,1-4H3;8-12H,5-7H2,1-4H3;6-7,10H,5H2,1-4H3;7-11H,6H2,1-5H3;10-11H,5-9H2,1-4H3;4H2,1-3H3,(H,7,8).

What are the key properties of 1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate;[4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate;1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2,2-dimethylbutanoyloxy)propanedioate;(4-methylcyclohexyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?

1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate;[4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate;1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2,2-dimethylbutanoyloxy)propanedioate;(4-methylcyclohexyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate has a molecular weight of 2460.32 g/mol, XLogP of 22.84, 32 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate;[4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate;1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2,2-dimethylbutanoyloxy)propanedioate;(4-methylcyclohexyl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate is sourced from PubChem (CID 158214865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).