(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate

C105H161F24NO24 — CID 160979131

About (4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate

(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate (PubChem CID 160979131) has the molecular formula C105H161F24NO24 and a molecular weight of 2277.38 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: (4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
• PubChem CID: 160979131
• Molecular Formula: C105H161F24NO24
• Molecular Weight: 2277.38 g/mol
• Exact Mass: 2276.10
• IUPAC Name: (4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC(C)(C)C1CCC(C)CC1.CCC(C)(C)C(=O)OC1C(=O)OC2CCCC21.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1CCC(C(C)(C)C)CC1.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)C(=O)OC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/2C16H30O2.C15H19NO4.C13H20O4.C10H16O4.3C9H12F6O2.C8H10F6O2/c1-7-16(5,6)14(17)18-13-10-8-12(9-11-13)15(2,3)4;1-7-15(3,4)14(17)18-16(5,6)13-10-8-12(2)9-11-13;1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-4-13(2,3)12(15)17-10-8-6-5-7-9(8)16-11(10)14;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;3*1-4-7(2,3)6(16)17-5(8(10,11)12)9(13,14)15;1-3-4(2)5(15)16-6(7(9,10)11)8(12,13)14/h2*12-13H,7-11H2,1-6H3;8-11H,4-6H2,1-3H3;8-10H,4-7H2,1-3H3;7H,4-6H2,1-3H3;3*5H,4H2,1-3H3;4,6H,3H2,1-2H3
• InChIKey: SZGXODYPKIEJPG-UHFFFAOYSA-N
• XLogP: 27.74
• TPSA: 339.39 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 28
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2277.38
LogP ≤ 5	27.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The IUPAC name of (4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate (CID 160979131) is (4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate.

What is the SMILES notation for (4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The canonical SMILES for (4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC(C)(C)C1CCC(C)CC1.CCC(C)(C)C(=O)OC1C(=O)OC2CCCC21.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1CCC(C(C)(C)C)CC1.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)C(=O)OC(C(F)(F)F)C(F)(F)F.

What is the InChIKey of (4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The InChIKey is SZGXODYPKIEJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H30O2.C15H19NO4.C13H20O4.C10H16O4.3C9H12F6O2.C8H10F6O2/c1-7-16(5,6)14(17)18-13-10-8-12(9-11-13)15(2,3)4;1-7-15(3,4)14(17)18-16(5,6)13-10-8-12(2)9-11-13;1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-4-13(2,3)12(15)17-10-8-6-5-7-9(8)16-11(10)14;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;3*1-4-7(2,3)6(16)17-5(8(10,11)12)9(13,14)15;1-3-4(2)5(15)16-6(7(9,10)11)8(12,13)14/h2*12-13H,7-11H2,1-6H3;8-11H,4-6H2,1-3H3;8-10H,4-7H2,1-3H3;7H,4-6H2,1-3H3;3*5H,4H2,1-3H3;4,6H,3H2,1-2H3.

What are the key properties of (4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 2277.38 g/mol, XLogP of 27.74, 28 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris(1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 160979131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).