tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;tris(3,4-dimethyloxolane-2,5-dione);methane;(2-methyl-2-adamantyl) 2-methylbutanoate;bis(2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate);2-methylbutan-2-yl 2-methylbutanoate;2-(4-methyl-2-oxocyclohexyl)propan-2-yl 2-methylbutanoate;(5-methyl-2-oxooxolan-3-yl) 2-methylbutanoate;[2-methyl-1-oxo-1-(2-oxooxolan-3-yl)oxypropan-2-yl] 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate

C141H234O36 — CID 162134701

About tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;tris(3,4-dimethyloxolane-2,5-dione);methane;(2-methyl-2-adamantyl) 2-methylbutanoate;bis(2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate);2-methylbutan-2-yl 2-methylbutanoate;2-(4-methyl-2-oxocyclohexyl)propan-2-yl 2-methylbutanoate;(5-methyl-2-oxooxolan-3-yl) 2-methylbutanoate;[2-methyl-1-oxo-1-(2-oxooxolan-3-yl)oxypropan-2-yl] 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate

tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;tris(3,4-dimethyloxolane-2,5-dione);methane;(2-methyl-2-adamantyl) 2-methylbutanoate;bis(2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate);2-methylbutan-2-yl 2-methylbutanoate;2-(4-methyl-2-oxocyclohexyl)propan-2-yl 2-methylbutanoate;(5-methyl-2-oxooxolan-3-yl) 2-methylbutanoate;[2-methyl-1-oxo-1-(2-oxooxolan-3-yl)oxypropan-2-yl] 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate (PubChem CID 162134701) has the molecular formula C141H234O36 and a molecular weight of 2505.39 g/mol. Its IUPAC name is tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;tris(3,4-dimethyloxolane-2,5-dione);methane;(2-methyl-2-adamantyl) 2-methylbutanoate;bis(2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate);2-methylbutan-2-yl 2-methylbutanoate;2-(4-methyl-2-oxocyclohexyl)propan-2-yl 2-methylbutanoate;(5-methyl-2-oxooxolan-3-yl) 2-methylbutanoate;[2-methyl-1-oxo-1-(2-oxooxolan-3-yl)oxypropan-2-yl] 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate.

Molecular Properties

• Compound Name: tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;tris(3,4-dimethyloxolane-2,5-dione);methane;(2-methyl-2-adamantyl) 2-methylbutanoate;bis(2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate);2-methylbutan-2-yl 2-methylbutanoate;2-(4-methyl-2-oxocyclohexyl)propan-2-yl 2-methylbutanoate;(5-methyl-2-oxooxolan-3-yl) 2-methylbutanoate;[2-methyl-1-oxo-1-(2-oxooxolan-3-yl)oxypropan-2-yl] 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
• PubChem CID: 162134701
• Molecular Formula: C141H234O36
• Molecular Weight: 2505.39 g/mol
• Exact Mass: 2503.65
• IUPAC Name: tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;tris(3,4-dimethyloxolane-2,5-dione);methane;(2-methyl-2-adamantyl) 2-methylbutanoate;bis(2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate);2-methylbutan-2-yl 2-methylbutanoate;2-(4-methyl-2-oxocyclohexyl)propan-2-yl 2-methylbutanoate;(5-methyl-2-oxooxolan-3-yl) 2-methylbutanoate;[2-methyl-1-oxo-1-(2-oxooxolan-3-yl)oxypropan-2-yl] 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
• SMILES: C.C.CC1C(=O)OC(=O)C1C.CC1C(=O)OC(=O)C1C.CC1C(=O)OC(=O)C1C.CC1C2CC(C(=O)OC(C)(C)C)C(C2)C1C.CCC(C)(C)OC(=O)C1CC2CC1C(C)C2C.CCC(C)(C)OC(=O)C1CC2CC1C(C)C2C.CCC(C)C(=O)OC(C)(C)C(=O)OC1CCOC1=O.CCC(C)C(=O)OC(C)(C)C1CCC(C)CC1=O.CCC(C)C(=O)OC(C)(C)CC.CCC(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)C(=O)OC1CC(C)OC1=O
• InChI: InChI=1S/C16H26O2.C15H26O3.2C15H26O2.C14H24O2.C13H20O6.C13H18O4.C10H16O4.C10H20O2.3C6H8O3.2CH4/c1-4-10(2)15(17)18-16(3)13-6-11-5-12(8-13)9-14(16)7-11;1-6-11(3)14(17)18-15(4,5)12-8-7-10(2)9-13(12)16;2*1-6-15(4,5)17-14(16)13-8-11-7-12(13)10(3)9(11)2;1-8-9(2)11-6-10(8)7-12(11)13(15)16-14(3,4)5;1-5-8(2)10(14)19-13(3,4)12(16)18-9-6-7-17-11(9)15;1-3-6(2)12(14)16-10-7-4-8-9(5-7)13(15)17-11(8)10;1-4-6(2)9(11)14-8-5-7(3)13-10(8)12;1-6-8(3)9(11)12-10(4,5)7-2;3*1-3-4(2)6(8)9-5(3)7;;/h10-14H,4-9H2,1-3H3;10-12H,6-9H2,1-5H3;2*9-13H,6-8H2,1-5H3;8-12H,6-7H2,1-5H3;8-9H,5-7H2,1-4H3;6-11H,3-5H2,1-2H3;6-8H,4-5H2,1-3H3;8H,6-7H2,1-5H3;3*3-4H,1-2H3;2*1H4
• InChIKey: ZJCSKUHAGXMRDB-UHFFFAOYSA-N
• XLogP: 26.78
• TPSA: 489.08 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 29
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2505.39
LogP ≤ 5	26.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

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 tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;tris(3,4-dimethyloxolane-2,5-dione);methane;(2-methyl-2-adamantyl) 2-methylbutanoate;bis(2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate);2-methylbutan-2-yl 2-methylbutanoate;2-(4-methyl-2-oxocyclohexyl)propan-2-yl 2-methylbutanoate;(5-methyl-2-oxooxolan-3-yl) 2-methylbutanoate;[2-methyl-1-oxo-1-(2-oxooxolan-3-yl)oxypropan-2-yl] 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate?

The IUPAC name of tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;tris(3,4-dimethyloxolane-2,5-dione);methane;(2-methyl-2-adamantyl) 2-methylbutanoate;bis(2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate);2-methylbutan-2-yl 2-methylbutanoate;2-(4-methyl-2-oxocyclohexyl)propan-2-yl 2-methylbutanoate;(5-methyl-2-oxooxolan-3-yl) 2-methylbutanoate;[2-methyl-1-oxo-1-(2-oxooxolan-3-yl)oxypropan-2-yl] 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate (CID 162134701) is tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;tris(3,4-dimethyloxolane-2,5-dione);methane;(2-methyl-2-adamantyl) 2-methylbutanoate;bis(2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate);2-methylbutan-2-yl 2-methylbutanoate;2-(4-methyl-2-oxocyclohexyl)propan-2-yl 2-methylbutanoate;(5-methyl-2-oxooxolan-3-yl) 2-methylbutanoate;[2-methyl-1-oxo-1-(2-oxooxolan-3-yl)oxypropan-2-yl] 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate.

What is the SMILES notation for tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;tris(3,4-dimethyloxolane-2,5-dione);methane;(2-methyl-2-adamantyl) 2-methylbutanoate;bis(2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate);2-methylbutan-2-yl 2-methylbutanoate;2-(4-methyl-2-oxocyclohexyl)propan-2-yl 2-methylbutanoate;(5-methyl-2-oxooxolan-3-yl) 2-methylbutanoate;[2-methyl-1-oxo-1-(2-oxooxolan-3-yl)oxypropan-2-yl] 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate?

The canonical SMILES for tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;tris(3,4-dimethyloxolane-2,5-dione);methane;(2-methyl-2-adamantyl) 2-methylbutanoate;bis(2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate);2-methylbutan-2-yl 2-methylbutanoate;2-(4-methyl-2-oxocyclohexyl)propan-2-yl 2-methylbutanoate;(5-methyl-2-oxooxolan-3-yl) 2-methylbutanoate;[2-methyl-1-oxo-1-(2-oxooxolan-3-yl)oxypropan-2-yl] 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate is C.C.CC1C(=O)OC(=O)C1C.CC1C(=O)OC(=O)C1C.CC1C(=O)OC(=O)C1C.CC1C2CC(C(=O)OC(C)(C)C)C(C2)C1C.CCC(C)(C)OC(=O)C1CC2CC1C(C)C2C.CCC(C)(C)OC(=O)C1CC2CC1C(C)C2C.CCC(C)C(=O)OC(C)(C)C(=O)OC1CCOC1=O.CCC(C)C(=O)OC(C)(C)C1CCC(C)CC1=O.CCC(C)C(=O)OC(C)(C)CC.CCC(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)C(=O)OC1CC(C)OC1=O.

What is the InChIKey of tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;tris(3,4-dimethyloxolane-2,5-dione);methane;(2-methyl-2-adamantyl) 2-methylbutanoate;bis(2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate);2-methylbutan-2-yl 2-methylbutanoate;2-(4-methyl-2-oxocyclohexyl)propan-2-yl 2-methylbutanoate;(5-methyl-2-oxooxolan-3-yl) 2-methylbutanoate;[2-methyl-1-oxo-1-(2-oxooxolan-3-yl)oxypropan-2-yl] 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate?

The InChIKey is ZJCSKUHAGXMRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2.C15H26O3.2C15H26O2.C14H24O2.C13H20O6.C13H18O4.C10H16O4.C10H20O2.3C6H8O3.2CH4/c1-4-10(2)15(17)18-16(3)13-6-11-5-12(8-13)9-14(16)7-11;1-6-11(3)14(17)18-15(4,5)12-8-7-10(2)9-13(12)16;2*1-6-15(4,5)17-14(16)13-8-11-7-12(13)10(3)9(11)2;1-8-9(2)11-6-10(8)7-12(11)13(15)16-14(3,4)5;1-5-8(2)10(14)19-13(3,4)12(16)18-9-6-7-17-11(9)15;1-3-6(2)12(14)16-10-7-4-8-9(5-7)13(15)17-11(8)10;1-4-6(2)9(11)14-8-5-7(3)13-10(8)12;1-6-8(3)9(11)12-10(4,5)7-2;3*1-3-4(2)6(8)9-5(3)7;;/h10-14H,4-9H2,1-3H3;10-12H,6-9H2,1-5H3;2*9-13H,6-8H2,1-5H3;8-12H,6-7H2,1-5H3;8-9H,5-7H2,1-4H3;6-11H,3-5H2,1-2H3;6-8H,4-5H2,1-3H3;8H,6-7H2,1-5H3;3*3-4H,1-2H3;2*1H4.

What are the key properties of tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;tris(3,4-dimethyloxolane-2,5-dione);methane;(2-methyl-2-adamantyl) 2-methylbutanoate;bis(2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate);2-methylbutan-2-yl 2-methylbutanoate;2-(4-methyl-2-oxocyclohexyl)propan-2-yl 2-methylbutanoate;(5-methyl-2-oxooxolan-3-yl) 2-methylbutanoate;[2-methyl-1-oxo-1-(2-oxooxolan-3-yl)oxypropan-2-yl] 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate?

tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;tris(3,4-dimethyloxolane-2,5-dione);methane;(2-methyl-2-adamantyl) 2-methylbutanoate;bis(2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate);2-methylbutan-2-yl 2-methylbutanoate;2-(4-methyl-2-oxocyclohexyl)propan-2-yl 2-methylbutanoate;(5-methyl-2-oxooxolan-3-yl) 2-methylbutanoate;[2-methyl-1-oxo-1-(2-oxooxolan-3-yl)oxypropan-2-yl] 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate has a molecular weight of 2505.39 g/mol, XLogP of 26.78, 29 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;tris(3,4-dimethyloxolane-2,5-dione);methane;(2-methyl-2-adamantyl) 2-methylbutanoate;bis(2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate);2-methylbutan-2-yl 2-methylbutanoate;2-(4-methyl-2-oxocyclohexyl)propan-2-yl 2-methylbutanoate;(5-methyl-2-oxooxolan-3-yl) 2-methylbutanoate;[2-methyl-1-oxo-1-(2-oxooxolan-3-yl)oxypropan-2-yl] 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate is sourced from PubChem (CID 162134701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).