1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-3,5-ditert-butylbenzene;tris(2-ethylhexyl 2,2-dimethylbutanoate);bis(1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate)

C110H182F6O18 — CID 158561910

About 1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-3,5-ditert-butylbenzene;tris(2-ethylhexyl 2,2-dimethylbutanoate);bis(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;1-butan-2-yl-3,5-ditert-butylbenzene;tris(2-ethylhexyl 2,2-dimethylbutanoate);bis(1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate) (PubChem CID 158561910) has the molecular formula C110H182F6O18 and a molecular weight of 1906.64 g/mol. Its IUPAC name is 1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-3,5-ditert-butylbenzene;tris(2-ethylhexyl 2,2-dimethylbutanoate);bis(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;1-butan-2-yl-3,5-ditert-butylbenzene;tris(2-ethylhexyl 2,2-dimethylbutanoate);bis(1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate)
• PubChem CID: 158561910
• Molecular Formula: C110H182F6O18
• Molecular Weight: 1906.64 g/mol
• Exact Mass: 1905.32
• IUPAC Name: 1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-3,5-ditert-butylbenzene;tris(2-ethylhexyl 2,2-dimethylbutanoate);bis(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)OC1C2CC3C1OC(=O)C3(C(=O)OC(C)C(F)(F)F)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(C)C(F)(F)F)C2.CCC(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.CCC(C)c1ccc(C(C)(C)C)cc1.CCCCC(CC)COC(=O)C(C)(C)CC.CCCCC(CC)COC(=O)C(C)(C)CC.CCCCC(CC)COC(=O)C(C)(C)CC
• InChI: InChI=1S/2C18H23F3O6.C18H30.3C14H28O2.C14H22/c2*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;1-9-13(2)14-10-15(17(3,4)5)12-16(11-14)18(6,7)8;3*1-6-9-10-12(7-2)11-16-13(15)14(4,5)8-3;1-6-11(2)12-7-9-13(10-8-12)14(3,4)5/h2*8-12H,5-7H2,1-4H3;10-13H,9H2,1-8H3;3*12H,6-11H2,1-5H3;7-11H,6H2,1-5H3
• InChIKey: HQZJQJSUXIMUCY-UHFFFAOYSA-N
• XLogP: 28.40
• TPSA: 236.70 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 38
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1906.64
LogP ≤ 5	28.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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;1-butan-2-yl-3,5-ditert-butylbenzene;tris(2-ethylhexyl 2,2-dimethylbutanoate);bis(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;1-butan-2-yl-3,5-ditert-butylbenzene;tris(2-ethylhexyl 2,2-dimethylbutanoate);bis(1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate) (CID 158561910) is 1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-3,5-ditert-butylbenzene;tris(2-ethylhexyl 2,2-dimethylbutanoate);bis(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;1-butan-2-yl-3,5-ditert-butylbenzene;tris(2-ethylhexyl 2,2-dimethylbutanoate);bis(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;1-butan-2-yl-3,5-ditert-butylbenzene;tris(2-ethylhexyl 2,2-dimethylbutanoate);bis(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)OC1C2CC3C1OC(=O)C3(C(=O)OC(C)C(F)(F)F)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(C)C(F)(F)F)C2.CCC(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.CCC(C)c1ccc(C(C)(C)C)cc1.CCCCC(CC)COC(=O)C(C)(C)CC.CCCCC(CC)COC(=O)C(C)(C)CC.CCCCC(CC)COC(=O)C(C)(C)CC.

What is the InChIKey of 1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-3,5-ditert-butylbenzene;tris(2-ethylhexyl 2,2-dimethylbutanoate);bis(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 HQZJQJSUXIMUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H23F3O6.C18H30.3C14H28O2.C14H22/c2*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;1-9-13(2)14-10-15(17(3,4)5)12-16(11-14)18(6,7)8;3*1-6-9-10-12(7-2)11-16-13(15)14(4,5)8-3;1-6-11(2)12-7-9-13(10-8-12)14(3,4)5/h2*8-12H,5-7H2,1-4H3;10-13H,9H2,1-8H3;3*12H,6-11H2,1-5H3;7-11H,6H2,1-5H3.

What are the key properties of 1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-3,5-ditert-butylbenzene;tris(2-ethylhexyl 2,2-dimethylbutanoate);bis(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;1-butan-2-yl-3,5-ditert-butylbenzene;tris(2-ethylhexyl 2,2-dimethylbutanoate);bis(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 1906.64 g/mol, XLogP of 28.40, 38 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-3,5-ditert-butylbenzene;tris(2-ethylhexyl 2,2-dimethylbutanoate);bis(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 158561910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).