bis(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tris((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)

C130H198F15N3O30 — CID 162123745

About bis(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tris((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)

bis(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tris((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) (PubChem CID 162123745) has the molecular formula C130H198F15N3O30 and a molecular weight of 2567.97 g/mol. Its IUPAC name is bis(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tris((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate).

Molecular Properties

• Compound Name: bis(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tris((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)
• PubChem CID: 162123745
• Molecular Formula: C130H198F15N3O30
• Molecular Weight: 2567.97 g/mol
• Exact Mass: 2566.38
• IUPAC Name: bis(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tris((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)
• SMILES: CCC(C)(C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)O.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)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.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)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C16H30O2.3C15H19NO4.C14H22.C12H16F6O4.C10H16O4.3C9H15F3O2.C6H12O2/c1-7-16(5,6)14(17)18-13-10-8-12(9-11-13)15(2,3)4;3*1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;1-5-10(4,8(19)21-6(2)11(13,14)15)9(20)22-7(3)12(16,17)18;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;3*1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-4-6(2,3)5(7)8/h12-13H,7-11H2,1-6H3;3*8-11H,4-6H2,1-3H3;7-11H,6H2,1-5H3;6-7H,5H2,1-4H3;7H,4-6H2,1-3H3;3*6H,5H2,1-4H3;4H2,1-3H3,(H,7,8)
• InChIKey: ZHTHTKDIZCMKMP-UHFFFAOYSA-N
• XLogP: 29.43
• TPSA: 476.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 32
• Rotatable Bonds: 33
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2567.97
LogP ≤ 5	29.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	32

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 bis(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tris((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?

The IUPAC name of bis(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tris((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) (CID 162123745) is bis(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tris((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate).

What is the SMILES notation for bis(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tris((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?

The canonical SMILES for bis(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tris((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) is CCC(C)(C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)O.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)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.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)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of bis(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tris((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?

The InChIKey is ZHTHTKDIZCMKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2.3C15H19NO4.C14H22.C12H16F6O4.C10H16O4.3C9H15F3O2.C6H12O2/c1-7-16(5,6)14(17)18-13-10-8-12(9-11-13)15(2,3)4;3*1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;1-5-10(4,8(19)21-6(2)11(13,14)15)9(20)22-7(3)12(16,17)18;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;3*1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-4-6(2,3)5(7)8/h12-13H,7-11H2,1-6H3;3*8-11H,4-6H2,1-3H3;7-11H,6H2,1-5H3;6-7H,5H2,1-4H3;7H,4-6H2,1-3H3;3*6H,5H2,1-4H3;4H2,1-3H3,(H,7,8).

What are the key properties of bis(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tris((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?

bis(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tris((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) has a molecular weight of 2567.97 g/mol, XLogP of 29.43, 33 rotatable bonds, 1 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;1-butan-2-yl-4-tert-butylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tris((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) is sourced from PubChem (CID 162123745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).