1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;bis(2-ethylhexyl 2,2-dimethylbutanoate);bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate);bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)

C110H176F18O22 — CID 158047239

About 1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;bis(2-ethylhexyl 2,2-dimethylbutanoate);bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate);bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)

1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;bis(2-ethylhexyl 2,2-dimethylbutanoate);bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate);bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) (PubChem CID 158047239) has the molecular formula C110H176F18O22 and a molecular weight of 2192.56 g/mol. Its IUPAC name is 1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;bis(2-ethylhexyl 2,2-dimethylbutanoate);bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate);bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate).

Molecular Properties

• Compound Name: 1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;bis(2-ethylhexyl 2,2-dimethylbutanoate);bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate);bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)
• PubChem CID: 158047239
• Molecular Formula: C110H176F18O22
• Molecular Weight: 2192.56 g/mol
• Exact Mass: 2191.24
• IUPAC Name: 1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;bis(2-ethylhexyl 2,2-dimethylbutanoate);bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate);bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)
• SMILES: CCC(C)(C)C(=O)OC(C(C)C)C(C)C.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)OC1C2CC3C1OC(=O)C3(C(=O)OC(C(F)(F)F)C(F)(F)F)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(C(F)(F)F)C(F)(F)F)C2.CCC(C)(C)c1ccc(C(C)(C)C)cc1.CCCCC(CC)COC(=O)C(C)(C)CC.CCCCC(CC)COC(=O)C(C)(C)CC
• InChI: InChI=1S/2C18H20F6O6.C15H24.2C14H28O2.C13H26O2.2C9H15F3O2/c2*1-4-15(2,3)12(25)28-9-7-5-8-10(9)29-13(26)16(8,6-7)14(27)30-11(17(19,20)21)18(22,23)24;1-7-15(5,6)13-10-8-12(9-11-13)14(2,3)4;2*1-6-9-10-12(7-2)11-16-13(15)14(4,5)8-3;1-8-13(6,7)12(14)15-11(9(2)3)10(4)5;2*1-5-8(3,4)7(13)14-6(2)9(10,11)12/h2*7-11H,4-6H2,1-3H3;8-11H,7H2,1-6H3;2*12H,6-11H2,1-5H3;9-11H,8H2,1-7H3;2*6H,5H2,1-4H3
• InChIKey: FJBHAZRXTNULLE-UHFFFAOYSA-N
• XLogP: 29.16
• TPSA: 289.30 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 39
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2192.56
LogP ≤ 5	29.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

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-tert-butyl-4-(2-methylbutan-2-yl)benzene;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;bis(2-ethylhexyl 2,2-dimethylbutanoate);bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate);bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?

The IUPAC name of 1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;bis(2-ethylhexyl 2,2-dimethylbutanoate);bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate);bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) (CID 158047239) is 1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;bis(2-ethylhexyl 2,2-dimethylbutanoate);bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate);bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate).

What is the SMILES notation for 1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;bis(2-ethylhexyl 2,2-dimethylbutanoate);bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate);bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?

The canonical SMILES for 1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;bis(2-ethylhexyl 2,2-dimethylbutanoate);bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate);bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) is CCC(C)(C)C(=O)OC(C(C)C)C(C)C.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)OC1C2CC3C1OC(=O)C3(C(=O)OC(C(F)(F)F)C(F)(F)F)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(C(F)(F)F)C(F)(F)F)C2.CCC(C)(C)c1ccc(C(C)(C)C)cc1.CCCCC(CC)COC(=O)C(C)(C)CC.CCCCC(CC)COC(=O)C(C)(C)CC.

What is the InChIKey of 1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;bis(2-ethylhexyl 2,2-dimethylbutanoate);bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate);bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?

The InChIKey is FJBHAZRXTNULLE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H20F6O6.C15H24.2C14H28O2.C13H26O2.2C9H15F3O2/c2*1-4-15(2,3)12(25)28-9-7-5-8-10(9)29-13(26)16(8,6-7)14(27)30-11(17(19,20)21)18(22,23)24;1-7-15(5,6)13-10-8-12(9-11-13)14(2,3)4;2*1-6-9-10-12(7-2)11-16-13(15)14(4,5)8-3;1-8-13(6,7)12(14)15-11(9(2)3)10(4)5;2*1-5-8(3,4)7(13)14-6(2)9(10,11)12/h2*7-11H,4-6H2,1-3H3;8-11H,7H2,1-6H3;2*12H,6-11H2,1-5H3;9-11H,8H2,1-7H3;2*6H,5H2,1-4H3.

What are the key properties of 1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;bis(2-ethylhexyl 2,2-dimethylbutanoate);bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate);bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?

1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;bis(2-ethylhexyl 2,2-dimethylbutanoate);bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate);bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) has a molecular weight of 2192.56 g/mol, XLogP of 29.16, 39 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;bis(2-ethylhexyl 2,2-dimethylbutanoate);bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate);bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) is sourced from PubChem (CID 158047239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).