1-butan-2-yl-4-tert-butylbenzene;(3,5-dimethyl-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dimethyl-1-adamantyl) 2-methylbutanoate;2,2-dimethylbutanoic acid;[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;(3-methyl-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate

C148H234F24O28 — CID 157175444

About 1-butan-2-yl-4-tert-butylbenzene;(3,5-dimethyl-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dimethyl-1-adamantyl) 2-methylbutanoate;2,2-dimethylbutanoic acid;[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;(3-methyl-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate

1-butan-2-yl-4-tert-butylbenzene;(3,5-dimethyl-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dimethyl-1-adamantyl) 2-methylbutanoate;2,2-dimethylbutanoic acid;[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;(3-methyl-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate (PubChem CID 157175444) has the molecular formula C148H234F24O28 and a molecular weight of 2917.42 g/mol. Its IUPAC name is 1-butan-2-yl-4-tert-butylbenzene;(3,5-dimethyl-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dimethyl-1-adamantyl) 2-methylbutanoate;2,2-dimethylbutanoic acid;[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;(3-methyl-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate.

Molecular Properties

• Compound Name: 1-butan-2-yl-4-tert-butylbenzene;(3,5-dimethyl-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dimethyl-1-adamantyl) 2-methylbutanoate;2,2-dimethylbutanoic acid;[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;(3-methyl-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate
• PubChem CID: 157175444
• Molecular Formula: C148H234F24O28
• Molecular Weight: 2917.42 g/mol
• Exact Mass: 2915.65
• IUPAC Name: 1-butan-2-yl-4-tert-butylbenzene;(3,5-dimethyl-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dimethyl-1-adamantyl) 2-methylbutanoate;2,2-dimethylbutanoic acid;[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;(3-methyl-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate
• SMILES: CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC12CC3CC(C)(CC(C)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(C)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(F)(F)F)C2.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)(C)C(=O)OC1CCOC1=O.CCC(C)C(=O)OC(C)C(F)(F)F.CCC(C)C(=O)OC12CC3CC(C)(CC(C)(C3)C1)C2.CCC(C)C(=O)OCC(F)(F)F.CCC(C)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C18H25F9O4.C18H30O2.2C17H28O2.C15H19F3O4.C14H22.C10H16O4.2C9H15F3O2.C8H13F3O2.C7H11F3O2.C6H12O2/c1-5-13(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;1-6-15(2,3)14(19)20-18-9-13-7-16(4,11-18)10-17(5,8-13)12-18;1-5-15(2,3)14(18)19-17-9-12-6-13(10-17)8-16(4,7-12)11-17;1-5-12(2)14(18)19-17-8-13-6-15(3,10-17)9-16(4,7-13)11-17;1-4-13(2,3)11(19)21-9-7-5-8-10(9)22-12(20)14(8,6-7)15(16,17)18;1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;2*1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-4-5(2)7(12)13-6(3)8(9,10)11;1-3-5(2)6(11)12-4-7(8,9)10;1-4-6(2,3)5(7)8/h9-11,29-30H,5-8H2,1-4H3;13H,6-12H2,1-5H3;2*12-13H,5-11H2,1-4H3;7-10H,4-6H2,1-3H3;7-11H,6H2,1-5H3;7H,4-6H2,1-3H3;2*6H,5H2,1-4H3;5-6H,4H2,1-3H3;5H,3-4H2,1-2H3;4H2,1-3H3,(H,7,8)
• InChIKey: ANYIXMALCGFGHO-UHFFFAOYSA-N
• XLogP: 38.92
• TPSA: 393.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 36
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2917.42
LogP ≤ 5	38.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

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;(3,5-dimethyl-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dimethyl-1-adamantyl) 2-methylbutanoate;2,2-dimethylbutanoic acid;[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;(3-methyl-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate?

The IUPAC name of 1-butan-2-yl-4-tert-butylbenzene;(3,5-dimethyl-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dimethyl-1-adamantyl) 2-methylbutanoate;2,2-dimethylbutanoic acid;[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;(3-methyl-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate (CID 157175444) is 1-butan-2-yl-4-tert-butylbenzene;(3,5-dimethyl-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dimethyl-1-adamantyl) 2-methylbutanoate;2,2-dimethylbutanoic acid;[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;(3-methyl-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate.

What is the SMILES notation for 1-butan-2-yl-4-tert-butylbenzene;(3,5-dimethyl-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dimethyl-1-adamantyl) 2-methylbutanoate;2,2-dimethylbutanoic acid;[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;(3-methyl-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate?

The canonical SMILES for 1-butan-2-yl-4-tert-butylbenzene;(3,5-dimethyl-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dimethyl-1-adamantyl) 2-methylbutanoate;2,2-dimethylbutanoic acid;[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;(3-methyl-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate is CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC12CC3CC(C)(CC(C)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(C)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(F)(F)F)C2.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)(C)C(=O)OC1CCOC1=O.CCC(C)C(=O)OC(C)C(F)(F)F.CCC(C)C(=O)OC12CC3CC(C)(CC(C)(C3)C1)C2.CCC(C)C(=O)OCC(F)(F)F.CCC(C)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 1-butan-2-yl-4-tert-butylbenzene;(3,5-dimethyl-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dimethyl-1-adamantyl) 2-methylbutanoate;2,2-dimethylbutanoic acid;[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;(3-methyl-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate?

The InChIKey is ANYIXMALCGFGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F9O4.C18H30O2.2C17H28O2.C15H19F3O4.C14H22.C10H16O4.2C9H15F3O2.C8H13F3O2.C7H11F3O2.C6H12O2/c1-5-13(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;1-6-15(2,3)14(19)20-18-9-13-7-16(4,11-18)10-17(5,8-13)12-18;1-5-15(2,3)14(18)19-17-9-12-6-13(10-17)8-16(4,7-12)11-17;1-5-12(2)14(18)19-17-8-13-6-15(3,10-17)9-16(4,7-13)11-17;1-4-13(2,3)11(19)21-9-7-5-8-10(9)22-12(20)14(8,6-7)15(16,17)18;1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;2*1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-4-5(2)7(12)13-6(3)8(9,10)11;1-3-5(2)6(11)12-4-7(8,9)10;1-4-6(2,3)5(7)8/h9-11,29-30H,5-8H2,1-4H3;13H,6-12H2,1-5H3;2*12-13H,5-11H2,1-4H3;7-10H,4-6H2,1-3H3;7-11H,6H2,1-5H3;7H,4-6H2,1-3H3;2*6H,5H2,1-4H3;5-6H,4H2,1-3H3;5H,3-4H2,1-2H3;4H2,1-3H3,(H,7,8).

What are the key properties of 1-butan-2-yl-4-tert-butylbenzene;(3,5-dimethyl-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dimethyl-1-adamantyl) 2-methylbutanoate;2,2-dimethylbutanoic acid;[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;(3-methyl-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate?

1-butan-2-yl-4-tert-butylbenzene;(3,5-dimethyl-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dimethyl-1-adamantyl) 2-methylbutanoate;2,2-dimethylbutanoic acid;[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;(3-methyl-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate has a molecular weight of 2917.42 g/mol, XLogP of 38.92, 36 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-4-tert-butylbenzene;(3,5-dimethyl-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dimethyl-1-adamantyl) 2-methylbutanoate;2,2-dimethylbutanoic acid;[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;(3-methyl-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate is sourced from PubChem (CID 157175444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).