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

C109H183F21O17 — CID 158884052

About bis(1-tert-butyl-4-(2-methylbutan-2-yl)benzene);2,2-dimethylbutanoic acid;2-ethylhexyl 2,2-dimethylbutanoate;[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;(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)

bis(1-tert-butyl-4-(2-methylbutan-2-yl)benzene);2,2-dimethylbutanoic acid;2-ethylhexyl 2,2-dimethylbutanoate;[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;(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) (PubChem CID 158884052) has the molecular formula C109H183F21O17 and a molecular weight of 2164.60 g/mol. Its IUPAC name is bis(1-tert-butyl-4-(2-methylbutan-2-yl)benzene);2,2-dimethylbutanoic acid;2-ethylhexyl 2,2-dimethylbutanoate;[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;(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate).

Molecular Properties

• Compound Name: bis(1-tert-butyl-4-(2-methylbutan-2-yl)benzene);2,2-dimethylbutanoic acid;2-ethylhexyl 2,2-dimethylbutanoate;[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;(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)
• PubChem CID: 158884052
• Molecular Formula: C109H183F21O17
• Molecular Weight: 2164.60 g/mol
• Exact Mass: 2163.31
• IUPAC Name: bis(1-tert-butyl-4-(2-methylbutan-2-yl)benzene);2,2-dimethylbutanoic acid;2-ethylhexyl 2,2-dimethylbutanoate;[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;(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)
• 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)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)c1ccc(C(C)(C)C)cc1.CCCCC(CC)COC(=O)C(C)(C)CC
• InChI: InChI=1S/C18H25F9O4.2C15H24.C14H25F3O3.C14H28O2.3C9H15F3O2.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;2*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;1-6-9-10-12(7-2)11-16-13(15)14(4,5)8-3;3*1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-4-6(2,3)5(7)8/h9-11,29-30H,5-8H2,1-4H3;2*8-11H,7H2,1-6H3;9-10,19H,7-8H2,1-6H3;12H,6-11H2,1-5H3;3*6H,5H2,1-4H3;4H2,1-3H3,(H,7,8)
• InChIKey: JDJSREICEKIPCJ-UHFFFAOYSA-N
• XLogP: 32.40
• TPSA: 255.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 34
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2164.60
LogP ≤ 5	32.40
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 bis(1-tert-butyl-4-(2-methylbutan-2-yl)benzene);2,2-dimethylbutanoic acid;2-ethylhexyl 2,2-dimethylbutanoate;[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;(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?

The IUPAC name of bis(1-tert-butyl-4-(2-methylbutan-2-yl)benzene);2,2-dimethylbutanoic acid;2-ethylhexyl 2,2-dimethylbutanoate;[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;(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) (CID 158884052) is bis(1-tert-butyl-4-(2-methylbutan-2-yl)benzene);2,2-dimethylbutanoic acid;2-ethylhexyl 2,2-dimethylbutanoate;[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;(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate).

What is the SMILES notation for bis(1-tert-butyl-4-(2-methylbutan-2-yl)benzene);2,2-dimethylbutanoic acid;2-ethylhexyl 2,2-dimethylbutanoate;[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;(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?

The canonical SMILES for bis(1-tert-butyl-4-(2-methylbutan-2-yl)benzene);2,2-dimethylbutanoic acid;2-ethylhexyl 2,2-dimethylbutanoate;[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;(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) 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)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)c1ccc(C(C)(C)C)cc1.CCCCC(CC)COC(=O)C(C)(C)CC.

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

The InChIKey is JDJSREICEKIPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F9O4.2C15H24.C14H25F3O3.C14H28O2.3C9H15F3O2.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;2*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;1-6-9-10-12(7-2)11-16-13(15)14(4,5)8-3;3*1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-4-6(2,3)5(7)8/h9-11,29-30H,5-8H2,1-4H3;2*8-11H,7H2,1-6H3;9-10,19H,7-8H2,1-6H3;12H,6-11H2,1-5H3;3*6H,5H2,1-4H3;4H2,1-3H3,(H,7,8).

What are the key properties of bis(1-tert-butyl-4-(2-methylbutan-2-yl)benzene);2,2-dimethylbutanoic acid;2-ethylhexyl 2,2-dimethylbutanoate;[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;(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?

bis(1-tert-butyl-4-(2-methylbutan-2-yl)benzene);2,2-dimethylbutanoic acid;2-ethylhexyl 2,2-dimethylbutanoate;[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;(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) has a molecular weight of 2164.60 g/mol, XLogP of 32.40, 34 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-tert-butyl-4-(2-methylbutan-2-yl)benzene);2,2-dimethylbutanoic acid;2-ethylhexyl 2,2-dimethylbutanoate;[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;(6,6,6-trifluoro-5-hydroxy-2,5-dimethylhexan-3-yl) 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) is sourced from PubChem (CID 158884052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).