[3-acetyloxy-5-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate;(1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate

C43H67F9O12 — CID 123990215

About [3-acetyloxy-5-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate;(1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate

[3-acetyloxy-5-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate;(1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate (PubChem CID 123990215) has the molecular formula C43H67F9O12 and a molecular weight of 946.98 g/mol. Its IUPAC name is [3-acetyloxy-5-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate;(1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [3-acetyloxy-5-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate;(1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate
• PubChem CID: 123990215
• Molecular Formula: C43H67F9O12
• Molecular Weight: 946.98 g/mol
• Exact Mass: 946.45
• IUPAC Name: [3-acetyloxy-5-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate;(1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC(OC)C(C)C.CCC(C)(C)C(=O)OC12CC3CC(OC(C)=O)(CC(OC(=O)C(F)(F)F)(C3)C1)C2
• InChI: InChI=1S/C20H27F3O6.C12H18F6O3.C11H22O3/c1-5-16(3,4)14(25)28-18-7-13-6-17(9-18,27-12(2)24)10-19(8-13,11-18)29-15(26)20(21,22)23;1-6-8(2,3)7(19)21-9(4,5)10(20,11(13,14)15)12(16,17)18;1-7-11(4,5)10(12)14-9(13-6)8(2)3/h13H,5-11H2,1-4H3;20H,6H2,1-5H3;8-9H,7H2,1-6H3
• InChIKey: CYMCQSFQDOHJBN-UHFFFAOYSA-N
• XLogP: 10.04
• TPSA: 160.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.98
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-5-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate;(1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate?

The IUPAC name of [3-acetyloxy-5-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate;(1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate (CID 123990215) is [3-acetyloxy-5-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate;(1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate.

What is the SMILES notation for [3-acetyloxy-5-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate;(1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate?

The canonical SMILES for [3-acetyloxy-5-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate;(1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC(OC)C(C)C.CCC(C)(C)C(=O)OC12CC3CC(OC(C)=O)(CC(OC(=O)C(F)(F)F)(C3)C1)C2.

What is the InChIKey of [3-acetyloxy-5-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate;(1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate?

The InChIKey is CYMCQSFQDOHJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3O6.C12H18F6O3.C11H22O3/c1-5-16(3,4)14(25)28-18-7-13-6-17(9-18,27-12(2)24)10-19(8-13,11-18)29-15(26)20(21,22)23;1-6-8(2,3)7(19)21-9(4,5)10(20,11(13,14)15)12(16,17)18;1-7-11(4,5)10(12)14-9(13-6)8(2)3/h13H,5-11H2,1-4H3;20H,6H2,1-5H3;8-9H,7H2,1-6H3.

What are the key properties of [3-acetyloxy-5-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate;(1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate?

[3-acetyloxy-5-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate;(1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 946.98 g/mol, XLogP of 10.04, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyloxy-5-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate;(1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 123990215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).