1-butan-2-yl-4-tert-butylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-methylbutanoate;trimethylsilylmethyl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate

C101H146F12O28Si — CID 158319801

About 1-butan-2-yl-4-tert-butylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-methylbutanoate;trimethylsilylmethyl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate

1-butan-2-yl-4-tert-butylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-methylbutanoate;trimethylsilylmethyl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate (PubChem CID 158319801) has the molecular formula C101H146F12O28Si and a molecular weight of 2064.31 g/mol. Its IUPAC name is 1-butan-2-yl-4-tert-butylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-methylbutanoate;trimethylsilylmethyl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate.

Molecular Properties

• Compound Name: 1-butan-2-yl-4-tert-butylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-methylbutanoate;trimethylsilylmethyl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate
• PubChem CID: 158319801
• Molecular Formula: C101H146F12O28Si
• Molecular Weight: 2064.31 g/mol
• Exact Mass: 2062.96
• IUPAC Name: 1-butan-2-yl-4-tert-butylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-methylbutanoate;trimethylsilylmethyl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate
• SMILES: CCC(C)(C)C(=O)OC1C(=O)OC2C3OC(C)(c4ccc(C(=O)OC[Si](C)(C)C)cc4)OC3OC12.CCC(C)(C)C(=O)OC1C(=O)OC2C3OC4(CCC(C(=O)OC(C(F)(F)F)C(F)(F)F)CC4)OC3OC12.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(C)C(F)(F)F)C2.CCC(C)C(=O)OC(C)C(F)(F)F.CCC(C)c1ccc(C(C)(C)C)cc1.CCCCC(CC)COC(=O)C(C)(C)CC
• InChI: InChI=1S/C25H34O9Si.C22H26F6O9.C18H23F3O6.C14H28O2.C14H22.C8H13F3O2/c1-8-24(2,3)23(28)32-18-16-17(30-21(18)27)19-22(31-16)34-25(4,33-19)15-11-9-14(10-12-15)20(26)29-13-35(5,6)7;1-4-19(2,3)18(31)34-12-10-11(32-15(12)30)13-16(33-10)37-20(36-13)7-5-9(6-8-20)14(29)35-17(21(23,24)25)22(26,27)28;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;1-6-9-10-12(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;1-4-5(2)7(12)13-6(3)8(9,10)11/h9-12,16-19,22H,8,13H2,1-7H3;9-13,16-17H,4-8H2,1-3H3;8-12H,5-7H2,1-4H3;12H,6-11H2,1-5H3;7-11H,6H2,1-5H3;5-6H,4H2,1-3H3
• InChIKey: GORZNJPTVPVAIT-UHFFFAOYSA-N
• XLogP: 20.62
• TPSA: 344.68 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 30
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2064.31
LogP ≤ 5	20.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-tert-butylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-methylbutanoate;trimethylsilylmethyl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate?

The IUPAC name of 1-butan-2-yl-4-tert-butylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-methylbutanoate;trimethylsilylmethyl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate (CID 158319801) is 1-butan-2-yl-4-tert-butylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-methylbutanoate;trimethylsilylmethyl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate.

What is the SMILES notation for 1-butan-2-yl-4-tert-butylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-methylbutanoate;trimethylsilylmethyl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate?

The canonical SMILES for 1-butan-2-yl-4-tert-butylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-methylbutanoate;trimethylsilylmethyl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate is CCC(C)(C)C(=O)OC1C(=O)OC2C3OC(C)(c4ccc(C(=O)OC[Si](C)(C)C)cc4)OC3OC12.CCC(C)(C)C(=O)OC1C(=O)OC2C3OC4(CCC(C(=O)OC(C(F)(F)F)C(F)(F)F)CC4)OC3OC12.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(C)C(F)(F)F)C2.CCC(C)C(=O)OC(C)C(F)(F)F.CCC(C)c1ccc(C(C)(C)C)cc1.CCCCC(CC)COC(=O)C(C)(C)CC.

What is the InChIKey of 1-butan-2-yl-4-tert-butylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-methylbutanoate;trimethylsilylmethyl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate?

The InChIKey is GORZNJPTVPVAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O9Si.C22H26F6O9.C18H23F3O6.C14H28O2.C14H22.C8H13F3O2/c1-8-24(2,3)23(28)32-18-16-17(30-21(18)27)19-22(31-16)34-25(4,33-19)15-11-9-14(10-12-15)20(26)29-13-35(5,6)7;1-4-19(2,3)18(31)34-12-10-11(32-15(12)30)13-16(33-10)37-20(36-13)7-5-9(6-8-20)14(29)35-17(21(23,24)25)22(26,27)28;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;1-6-9-10-12(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;1-4-5(2)7(12)13-6(3)8(9,10)11/h9-12,16-19,22H,8,13H2,1-7H3;9-13,16-17H,4-8H2,1-3H3;8-12H,5-7H2,1-4H3;12H,6-11H2,1-5H3;7-11H,6H2,1-5H3;5-6H,4H2,1-3H3.

What are the key properties of 1-butan-2-yl-4-tert-butylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-methylbutanoate;trimethylsilylmethyl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate?

1-butan-2-yl-4-tert-butylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-methylbutanoate;trimethylsilylmethyl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate has a molecular weight of 2064.31 g/mol, XLogP of 20.62, 30 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-4-tert-butylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;1,1,1-trifluoropropan-2-yl 2-methylbutanoate;trimethylsilylmethyl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate is sourced from PubChem (CID 158319801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).