1-adamantyl 2-methylbutanoate;tert-butyl 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2-methylbutanoate;2,2-dimethyl-N,N-di(propan-2-yl)butanamide;(1,2,2,3,3,4,4-heptafluorocyclohexyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;tetrakis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)

C142H247F22NO23 — CID 164987290

About 1-adamantyl 2-methylbutanoate;tert-butyl 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2-methylbutanoate;2,2-dimethyl-N,N-di(propan-2-yl)butanamide;(1,2,2,3,3,4,4-heptafluorocyclohexyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;tetrakis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)

1-adamantyl 2-methylbutanoate;tert-butyl 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2-methylbutanoate;2,2-dimethyl-N,N-di(propan-2-yl)butanamide;(1,2,2,3,3,4,4-heptafluorocyclohexyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;tetrakis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) (PubChem CID 164987290) has the molecular formula C142H247F22NO23 and a molecular weight of 2754.48 g/mol. Its IUPAC name is 1-adamantyl 2-methylbutanoate;tert-butyl 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2-methylbutanoate;2,2-dimethyl-N,N-di(propan-2-yl)butanamide;(1,2,2,3,3,4,4-heptafluorocyclohexyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;tetrakis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate).

Molecular Properties

• Compound Name: 1-adamantyl 2-methylbutanoate;tert-butyl 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2-methylbutanoate;2,2-dimethyl-N,N-di(propan-2-yl)butanamide;(1,2,2,3,3,4,4-heptafluorocyclohexyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;tetrakis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)
• PubChem CID: 164987290
• Molecular Formula: C142H247F22NO23
• Molecular Weight: 2754.48 g/mol
• Exact Mass: 2752.78
• IUPAC Name: 1-adamantyl 2-methylbutanoate;tert-butyl 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2-methylbutanoate;2,2-dimethyl-N,N-di(propan-2-yl)butanamide;(1,2,2,3,3,4,4-heptafluorocyclohexyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;tetrakis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)
• SMILES: C.C.C.C.CCC(C)(C)C(=O)N(C(C)C)C(C)C.CCC(C)(C)C(=O)OC(C)(C)C.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)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC1(F)CCC(F)(F)C(F)(F)C1(F)F.CCC(C)(C)C(=O)OCC(F)(F)F.CCC(C)C(=O)OC(C)(C)C1CCC(C)CC1.CCC(C)C(=O)OC12CC3CC(CC(C3)C1)C2.CCC(C)C(=O)OC1CC2CC1C1CCCC21.CCC(C)C(=O)Oc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/2C15H24O2.C15H28O2.C15H22O2.C12H15F7O2.C12H25NO.C10H20O2.4C9H15F3O2.C8H13F3O2.4CH4/c1-3-10(2)14(16)17-15-7-11-4-12(8-15)6-13(5-11)9-15;1-3-9(2)15(16)17-14-8-10-7-13(14)12-6-4-5-11(10)12;1-6-12(3)14(16)17-15(4,5)13-9-7-11(2)8-10-13;1-6-11(2)14(16)17-13-9-7-12(8-10-13)15(3,4)5;1-4-8(2,3)7(20)21-10(15)6-5-9(13,14)11(16,17)12(10,18)19;1-8-12(6,7)11(14)13(9(2)3)10(4)5;1-7-10(5,6)8(11)12-9(2,3)4;4*1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-4-7(2,3)6(12)13-5-8(9,10)11;;;;/h10-13H,3-9H2,1-2H3;9-14H,3-8H2,1-2H3;11-13H,6-10H2,1-5H3;7-11H,6H2,1-5H3;4-6H2,1-3H3;9-10H,8H2,1-7H3;7H2,1-6H3;4*6H,5H2,1-4H3;4-5H2,1-3H3;4*1H4
• InChIKey: GINVADWMLVOOEO-UHFFFAOYSA-N
• XLogP: 41.96
• TPSA: 309.61 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 37
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2754.48
LogP ≤ 5	41.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 2-methylbutanoate;tert-butyl 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2-methylbutanoate;2,2-dimethyl-N,N-di(propan-2-yl)butanamide;(1,2,2,3,3,4,4-heptafluorocyclohexyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;tetrakis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?

The IUPAC name of 1-adamantyl 2-methylbutanoate;tert-butyl 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2-methylbutanoate;2,2-dimethyl-N,N-di(propan-2-yl)butanamide;(1,2,2,3,3,4,4-heptafluorocyclohexyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;tetrakis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) (CID 164987290) is 1-adamantyl 2-methylbutanoate;tert-butyl 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2-methylbutanoate;2,2-dimethyl-N,N-di(propan-2-yl)butanamide;(1,2,2,3,3,4,4-heptafluorocyclohexyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;tetrakis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate).

What is the SMILES notation for 1-adamantyl 2-methylbutanoate;tert-butyl 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2-methylbutanoate;2,2-dimethyl-N,N-di(propan-2-yl)butanamide;(1,2,2,3,3,4,4-heptafluorocyclohexyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;tetrakis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?

The canonical SMILES for 1-adamantyl 2-methylbutanoate;tert-butyl 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2-methylbutanoate;2,2-dimethyl-N,N-di(propan-2-yl)butanamide;(1,2,2,3,3,4,4-heptafluorocyclohexyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;tetrakis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) is C.C.C.C.CCC(C)(C)C(=O)N(C(C)C)C(C)C.CCC(C)(C)C(=O)OC(C)(C)C.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)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC1(F)CCC(F)(F)C(F)(F)C1(F)F.CCC(C)(C)C(=O)OCC(F)(F)F.CCC(C)C(=O)OC(C)(C)C1CCC(C)CC1.CCC(C)C(=O)OC12CC3CC(CC(C3)C1)C2.CCC(C)C(=O)OC1CC2CC1C1CCCC21.CCC(C)C(=O)Oc1ccc(C(C)(C)C)cc1.

What is the InChIKey of 1-adamantyl 2-methylbutanoate;tert-butyl 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2-methylbutanoate;2,2-dimethyl-N,N-di(propan-2-yl)butanamide;(1,2,2,3,3,4,4-heptafluorocyclohexyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;tetrakis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?

The InChIKey is GINVADWMLVOOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H24O2.C15H28O2.C15H22O2.C12H15F7O2.C12H25NO.C10H20O2.4C9H15F3O2.C8H13F3O2.4CH4/c1-3-10(2)14(16)17-15-7-11-4-12(8-15)6-13(5-11)9-15;1-3-9(2)15(16)17-14-8-10-7-13(14)12-6-4-5-11(10)12;1-6-12(3)14(16)17-15(4,5)13-9-7-11(2)8-10-13;1-6-11(2)14(16)17-13-9-7-12(8-10-13)15(3,4)5;1-4-8(2,3)7(20)21-10(15)6-5-9(13,14)11(16,17)12(10,18)19;1-8-12(6,7)11(14)13(9(2)3)10(4)5;1-7-10(5,6)8(11)12-9(2,3)4;4*1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-4-7(2,3)6(12)13-5-8(9,10)11;;;;/h10-13H,3-9H2,1-2H3;9-14H,3-8H2,1-2H3;11-13H,6-10H2,1-5H3;7-11H,6H2,1-5H3;4-6H2,1-3H3;9-10H,8H2,1-7H3;7H2,1-6H3;4*6H,5H2,1-4H3;4-5H2,1-3H3;4*1H4.

What are the key properties of 1-adamantyl 2-methylbutanoate;tert-butyl 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2-methylbutanoate;2,2-dimethyl-N,N-di(propan-2-yl)butanamide;(1,2,2,3,3,4,4-heptafluorocyclohexyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;tetrakis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?

1-adamantyl 2-methylbutanoate;tert-butyl 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2-methylbutanoate;2,2-dimethyl-N,N-di(propan-2-yl)butanamide;(1,2,2,3,3,4,4-heptafluorocyclohexyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;tetrakis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) has a molecular weight of 2754.48 g/mol, XLogP of 41.96, 37 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-adamantyl 2-methylbutanoate;tert-butyl 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2-methylbutanoate;2,2-dimethyl-N,N-di(propan-2-yl)butanamide;(1,2,2,3,3,4,4-heptafluorocyclohexyl) 2,2-dimethylbutanoate;methane;2-(4-methylcyclohexyl)propan-2-yl 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;tetrakis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) is sourced from PubChem (CID 164987290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).