1-butan-2-yl-4-tert-butylbenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;bis([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-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate

C137H223F27O28 — CID 159736943

About 1-butan-2-yl-4-tert-butylbenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;bis([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-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-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;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;bis([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-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-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 159736943) has the molecular formula C137H223F27O28 and a molecular weight of 2831.21 g/mol. Its IUPAC name is 1-butan-2-yl-4-tert-butylbenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;bis([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-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-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;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;bis([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-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-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: 159736943
• Molecular Formula: C137H223F27O28
• Molecular Weight: 2831.21 g/mol
• Exact Mass: 2829.56
• IUPAC Name: 1-butan-2-yl-4-tert-butylbenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;bis([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-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-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)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)OC1C(=O)OC2CCCC21.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)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)OC1CCC(C(C)(C)C)CC1.CCC(C)(C)C(=O)OC1CCC(C(C)(C)C)CC1.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)C(=O)OC(C)C(F)(F)F.CCC(C)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/2C18H25F9O4.2C16H30O2.C14H22.C13H20O4.C10H16O4.2C9H15F3O2.C8H13F3O2.C6H12O2/c2*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;2*1-7-16(5,6)14(17)18-13-10-8-12(9-11-13)15(2,3)4;1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;1-4-13(2,3)12(15)17-10-8-6-5-7-9(8)16-11(10)14;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;1-4-6(2,3)5(7)8/h2*9-11,29-30H,5-8H2,1-4H3;2*12-13H,7-11H2,1-6H3;7-11H,6H2,1-5H3;8-10H,4-7H2,1-3H3;7H,4-6H2,1-3H3;2*6H,5H2,1-4H3;5-6H,4H2,1-3H3;4H2,1-3H3,(H,7,8)
• InChIKey: NBYPMOLTCBIXLL-UHFFFAOYSA-N
• XLogP: 36.69
• TPSA: 407.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 35
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2831.21
LogP ≤ 5	36.69
H-Bond Donors ≤ 5	5
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;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;bis([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-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-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;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;bis([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-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate (CID 159736943) is 1-butan-2-yl-4-tert-butylbenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;bis([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-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-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;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;bis([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-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-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;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;bis([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-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-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)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)OC1C(=O)OC2CCCC21.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)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)OC1CCC(C(C)(C)C)CC1.CCC(C)(C)C(=O)OC1CCC(C(C)(C)C)CC1.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)C(=O)OC(C)C(F)(F)F.CCC(C)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 1-butan-2-yl-4-tert-butylbenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;bis([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-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-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 NBYPMOLTCBIXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H25F9O4.2C16H30O2.C14H22.C13H20O4.C10H16O4.2C9H15F3O2.C8H13F3O2.C6H12O2/c2*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;2*1-7-16(5,6)14(17)18-13-10-8-12(9-11-13)15(2,3)4;1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;1-4-13(2,3)12(15)17-10-8-6-5-7-9(8)16-11(10)14;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;1-4-6(2,3)5(7)8/h2*9-11,29-30H,5-8H2,1-4H3;2*12-13H,7-11H2,1-6H3;7-11H,6H2,1-5H3;8-10H,4-7H2,1-3H3;7H,4-6H2,1-3H3;2*6H,5H2,1-4H3;5-6H,4H2,1-3H3;4H2,1-3H3,(H,7,8).

What are the key properties of 1-butan-2-yl-4-tert-butylbenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;bis([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-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-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;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;bis([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-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-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 2831.21 g/mol, XLogP of 36.69, 35 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-4-tert-butylbenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;bis([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-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-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 159736943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).