2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3,5-bis(oxolan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2-methylpropyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(4-oxo-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)methyl 2,2-dimethylbutanoate

C187H293NO41 — CID 161226768

About 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3,5-bis(oxolan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2-methylpropyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(4-oxo-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)methyl 2,2-dimethylbutanoate

2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3,5-bis(oxolan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2-methylpropyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(4-oxo-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)methyl 2,2-dimethylbutanoate (PubChem CID 161226768) has the molecular formula C187H293NO41 and a molecular weight of 3211.37 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3,5-bis(oxolan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2-methylpropyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(4-oxo-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)methyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3,5-bis(oxolan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2-methylpropyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(4-oxo-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)methyl 2,2-dimethylbutanoate
• PubChem CID: 161226768
• Molecular Formula: C187H293NO41
• Molecular Weight: 3211.37 g/mol
• Exact Mass: 3209.09
• IUPAC Name: 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3,5-bis(oxolan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2-methylpropyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(4-oxo-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)methyl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC(OC1CCCCC1)C(C)C.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1CCCC21.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(OC4CCCO4)(C1)CC(OC1CCCO1)(C3)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC.CCC(C)(C)C(=O)OC1CC2OC1C1COC(=O)C21.CCC(C)(C)C(=O)OCC1CC2CC1C1OC(=O)OC21.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC1(OC(=O)C(C)(C)CC)CCCCC1
• InChI: InChI=1S/C24H38O6.C19H32O2.C18H30O2.C16H22O6.C16H26O4.C16H30O3.C15H19NO4.C15H22O5.C14H20O5.C14H26O2.2C10H14O/c1-4-21(2,3)20(25)30-24-13-17-11-22(15-24,28-18-7-5-9-26-18)14-23(12-17,16-24)29-19-8-6-10-27-19;1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-5-17(3,4)16(19)20-18(6-2)11-12-10-15(18)14-9-7-8-13(12)14;1-5-16(2,3)15(19)22-12-7-6-8-10(9(7)13(17)20-4)14(18)21-11(8)12;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-6-16(4,5)15(17)19-14(12(2)3)18-13-10-8-7-9-11-13;1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-4-15(2,3)13(16)18-7-9-5-8-6-10(9)12-11(8)19-14(17)20-12;1-4-14(2,3)13(16)19-9-5-8-10-7(11(9)18-8)6-17-12(10)15;1-5-13(3,4)12(15)16-14(6-2)10-8-7-9-11-14;2*1-3-8(2)9-4-6-10(11)7-5-9/h17-19H,4-16H2,1-3H3;13-15H,6-12H2,1-5H3;12-15H,5-11H2,1-4H3;7-12H,5-6H2,1-4H3;11,18-19H,4-10H2,1-3H3;12-14H,6-11H2,1-5H3;8-11H,4-6H2,1-3H3;8-12H,4-7H2,1-3H3;7-11H,4-6H2,1-3H3;5-11H2,1-4H3;2*4-8,11H,3H2,1-2H3
• InChIKey: UYFQQOGZUVRRMU-UHFFFAOYSA-N
• XLogP: 37.31
• TPSA: 563.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 42
• Rotatable Bonds: 46
• Heavy Atoms: 229
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3211.37
LogP ≤ 5	37.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	42

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 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3,5-bis(oxolan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2-methylpropyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(4-oxo-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)methyl 2,2-dimethylbutanoate?

The IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3,5-bis(oxolan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2-methylpropyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(4-oxo-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)methyl 2,2-dimethylbutanoate (CID 161226768) is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3,5-bis(oxolan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2-methylpropyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(4-oxo-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)methyl 2,2-dimethylbutanoate.

What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3,5-bis(oxolan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2-methylpropyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(4-oxo-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)methyl 2,2-dimethylbutanoate?

The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3,5-bis(oxolan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2-methylpropyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(4-oxo-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC(OC1CCCCC1)C(C)C.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1CCCC21.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(OC4CCCO4)(C1)CC(OC1CCCO1)(C3)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC.CCC(C)(C)C(=O)OC1CC2OC1C1COC(=O)C21.CCC(C)(C)C(=O)OCC1CC2CC1C1OC(=O)OC21.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC1(OC(=O)C(C)(C)CC)CCCCC1.

What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3,5-bis(oxolan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2-methylpropyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(4-oxo-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)methyl 2,2-dimethylbutanoate?

The InChIKey is UYFQQOGZUVRRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O6.C19H32O2.C18H30O2.C16H22O6.C16H26O4.C16H30O3.C15H19NO4.C15H22O5.C14H20O5.C14H26O2.2C10H14O/c1-4-21(2,3)20(25)30-24-13-17-11-22(15-24,28-18-7-5-9-26-18)14-23(12-17,16-24)29-19-8-6-10-27-19;1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-5-17(3,4)16(19)20-18(6-2)11-12-10-15(18)14-9-7-8-13(12)14;1-5-16(2,3)15(19)22-12-7-6-8-10(9(7)13(17)20-4)14(18)21-11(8)12;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-6-16(4,5)15(17)19-14(12(2)3)18-13-10-8-7-9-11-13;1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-4-15(2,3)13(16)18-7-9-5-8-6-10(9)12-11(8)19-14(17)20-12;1-4-14(2,3)13(16)19-9-5-8-10-7(11(9)18-8)6-17-12(10)15;1-5-13(3,4)12(15)16-14(6-2)10-8-7-9-11-14;2*1-3-8(2)9-4-6-10(11)7-5-9/h17-19H,4-16H2,1-3H3;13-15H,6-12H2,1-5H3;12-15H,5-11H2,1-4H3;7-12H,5-6H2,1-4H3;11,18-19H,4-10H2,1-3H3;12-14H,6-11H2,1-5H3;8-11H,4-6H2,1-3H3;8-12H,4-7H2,1-3H3;7-11H,4-6H2,1-3H3;5-11H2,1-4H3;2*4-8,11H,3H2,1-2H3.

What are the key properties of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3,5-bis(oxolan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2-methylpropyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(4-oxo-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)methyl 2,2-dimethylbutanoate?

2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3,5-bis(oxolan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2-methylpropyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(4-oxo-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)methyl 2,2-dimethylbutanoate has a molecular weight of 3211.37 g/mol, XLogP of 37.31, 46 rotatable bonds, 4 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3,5-bis(oxolan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2-methylpropyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(4-oxo-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 161226768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).