1-butan-2-yl-4-tert-butylbenzene;1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2-ethylhexyl 2-methylbutanoate;[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;2-methylbutanoic acid;(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate

C105H175F21O17 — CID 158046037

About 1-butan-2-yl-4-tert-butylbenzene;1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2-ethylhexyl 2-methylbutanoate;[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;2-methylbutanoic acid;(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;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;1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2-ethylhexyl 2-methylbutanoate;[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;2-methylbutanoic acid;(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate (PubChem CID 158046037) has the molecular formula C105H175F21O17 and a molecular weight of 2108.50 g/mol. Its IUPAC name is 1-butan-2-yl-4-tert-butylbenzene;1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2-ethylhexyl 2-methylbutanoate;[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;2-methylbutanoic acid;(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;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;1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2-ethylhexyl 2-methylbutanoate;[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;2-methylbutanoic acid;(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate
• PubChem CID: 158046037
• Molecular Formula: C105H175F21O17
• Molecular Weight: 2108.50 g/mol
• Exact Mass: 2107.25
• IUPAC Name: 1-butan-2-yl-4-tert-butylbenzene;1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2-ethylhexyl 2-methylbutanoate;[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;2-methylbutanoic acid;(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate
• SMILES: 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)OC(CC(C)(O)C(F)(F)F)C(C)C.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)c1ccc(C(C)(C)C)cc1.CCC(C)C(=O)O.CCC(C)C(=O)OC(C)C(F)(F)F.CCC(C)c1ccc(C(C)(C)C)cc1.CCCCC(CC)COC(=O)C(C)CC
• InChI: InChI=1S/C18H25F9O4.C15H24.C14H25F3O3.C14H22.C13H26O2.2C9H15F3O2.C8H13F3O2.C5H10O2/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;1-7-15(5,6)13-10-8-12(9-11-13)14(2,3)4;1-7-12(4,5)11(18)20-10(9(2)3)8-13(6,19)14(15,16)17;1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;1-5-8-9-12(7-3)10-15-13(14)11(4)6-2;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;1-3-4(2)5(6)7/h9-11,29-30H,5-8H2,1-4H3;8-11H,7H2,1-6H3;9-10,19H,7-8H2,1-6H3;7-11H,6H2,1-5H3;11-12H,5-10H2,1-4H3;2*6H,5H2,1-4H3;5-6H,4H2,1-3H3;4H,3H2,1-2H3,(H,6,7)
• InChIKey: FIXRFOZAZMFVPZ-UHFFFAOYSA-N
• XLogP: 31.05
• TPSA: 255.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 34
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2108.50
LogP ≤ 5	31.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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;1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2-ethylhexyl 2-methylbutanoate;[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;2-methylbutanoic acid;(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;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;1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2-ethylhexyl 2-methylbutanoate;[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;2-methylbutanoic acid;(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate (CID 158046037) is 1-butan-2-yl-4-tert-butylbenzene;1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2-ethylhexyl 2-methylbutanoate;[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;2-methylbutanoic acid;(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;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;1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2-ethylhexyl 2-methylbutanoate;[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;2-methylbutanoic acid;(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;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;1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2-ethylhexyl 2-methylbutanoate;[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;2-methylbutanoic acid;(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate is 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)OC(CC(C)(O)C(F)(F)F)C(C)C.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)c1ccc(C(C)(C)C)cc1.CCC(C)C(=O)O.CCC(C)C(=O)OC(C)C(F)(F)F.CCC(C)c1ccc(C(C)(C)C)cc1.CCCCC(CC)COC(=O)C(C)CC.

What is the InChIKey of 1-butan-2-yl-4-tert-butylbenzene;1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2-ethylhexyl 2-methylbutanoate;[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;2-methylbutanoic acid;(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate?

The InChIKey is FIXRFOZAZMFVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F9O4.C15H24.C14H25F3O3.C14H22.C13H26O2.2C9H15F3O2.C8H13F3O2.C5H10O2/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;1-7-15(5,6)13-10-8-12(9-11-13)14(2,3)4;1-7-12(4,5)11(18)20-10(9(2)3)8-13(6,19)14(15,16)17;1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;1-5-8-9-12(7-3)10-15-13(14)11(4)6-2;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;1-3-4(2)5(6)7/h9-11,29-30H,5-8H2,1-4H3;8-11H,7H2,1-6H3;9-10,19H,7-8H2,1-6H3;7-11H,6H2,1-5H3;11-12H,5-10H2,1-4H3;2*6H,5H2,1-4H3;5-6H,4H2,1-3H3;4H,3H2,1-2H3,(H,6,7).

What are the key properties of 1-butan-2-yl-4-tert-butylbenzene;1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2-ethylhexyl 2-methylbutanoate;[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;2-methylbutanoic acid;(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;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;1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2-ethylhexyl 2-methylbutanoate;[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;2-methylbutanoic acid;(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate has a molecular weight of 2108.50 g/mol, XLogP of 31.05, 34 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-4-tert-butylbenzene;1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2-ethylhexyl 2-methylbutanoate;[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;2-methylbutanoic acid;(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate is sourced from PubChem (CID 158046037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).