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-dimethylbutanoate;trimethylsilylmethyl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate

C70H103F9O22Si — CID 158688131

About 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-dimethylbutanoate;trimethylsilylmethyl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate

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-dimethylbutanoate;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 158688131) has the molecular formula C70H103F9O22Si and a molecular weight of 1495.64 g/mol. Its IUPAC name is 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-dimethylbutanoate;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: 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-dimethylbutanoate;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: 158688131
• Molecular Formula: C70H103F9O22Si
• Molecular Weight: 1495.64 g/mol
• Exact Mass: 1494.66
• IUPAC Name: 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-dimethylbutanoate;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)OC(C)C(F)(F)F.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.CCCCC(CC)COC(=O)C(C)(C)CC
• InChI: InChI=1S/C25H34O9Si.C22H26F6O9.C14H28O2.C9H15F3O2/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;1-6-9-10-12(7-2)11-16-13(15)14(4,5)8-3;1-5-8(3,4)7(13)14-6(2)9(10,11)12/h9-12,16-19,22H,8,13H2,1-7H3;9-13,16-17H,4-8H2,1-3H3;12H,6-11H2,1-5H3;6H,5H2,1-4H3
• InChIKey: IFZPLXJCDORJCX-UHFFFAOYSA-N
• XLogP: 13.73
• TPSA: 265.78 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1495.64
LogP ≤ 5	13.73
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': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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-dimethylbutanoate;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 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-dimethylbutanoate;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 158688131) is 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-dimethylbutanoate;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 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-dimethylbutanoate;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 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-dimethylbutanoate;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)OC(C)C(F)(F)F.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.CCCCC(CC)COC(=O)C(C)(C)CC.

What is the InChIKey of 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-dimethylbutanoate;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 IFZPLXJCDORJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O9Si.C22H26F6O9.C14H28O2.C9H15F3O2/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;1-6-9-10-12(7-2)11-16-13(15)14(4,5)8-3;1-5-8(3,4)7(13)14-6(2)9(10,11)12/h9-12,16-19,22H,8,13H2,1-7H3;9-13,16-17H,4-8H2,1-3H3;12H,6-11H2,1-5H3;6H,5H2,1-4H3.

What are the key properties of 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-dimethylbutanoate;trimethylsilylmethyl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate?

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-dimethylbutanoate;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 1495.64 g/mol, XLogP of 13.73, 23 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 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-dimethylbutanoate;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 158688131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).