1-adamantyl 2,2-dimethylbutanoate;bis((5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;tris(2-methylbutan-2-yl 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate

C183H309N3O36 — CID 158530741

About 1-adamantyl 2,2-dimethylbutanoate;bis((5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;tris(2-methylbutan-2-yl 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate

1-adamantyl 2,2-dimethylbutanoate;bis((5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;tris(2-methylbutan-2-yl 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate (PubChem CID 158530741) has the molecular formula C183H309N3O36 and a molecular weight of 3127.47 g/mol. Its IUPAC name is 1-adamantyl 2,2-dimethylbutanoate;bis((5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;tris(2-methylbutan-2-yl 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 1-adamantyl 2,2-dimethylbutanoate;bis((5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;tris(2-methylbutan-2-yl 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate
• PubChem CID: 158530741
• Molecular Formula: C183H309N3O36
• Molecular Weight: 3127.47 g/mol
• Exact Mass: 3125.24
• IUPAC Name: 1-adamantyl 2,2-dimethylbutanoate;bis((5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;tris(2-methylbutan-2-yl 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C)(C)C(C)C.CCC(C)(C)C(=O)OC(C)(C)C(C)C.CCC(C)(C)C(=O)OC12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1CC2CC1C1CCCC21.CCC(C)(C)C(=O)OC1CC2CC1CC2C#N.CCC(C)(C)C(=O)OC1CC2CC1CC2C#N.CCC(C)(C)OC(=O)C(C)(C)CC.CCC(C)(C)OC(=O)C(C)(C)CC.CCC(C)(C)OC(=O)C(C)(C)CC
• InChI: InChI=1S/C16H26O4.C16H26O3.2C16H26O2.C15H19NO4.2C14H21NO2.C13H18O5.2C12H24O2.3C11H22O2.C6H12O2/c1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-15(2,3)14(17)18-16-8-11-5-12(9-16)7-13(6-11)10-16;1-4-16(2,3)15(17)18-14-9-10-8-13(14)12-7-5-6-11(10)12;1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;2*1-4-14(2,3)13(16)17-12-7-9-5-10(12)6-11(9)8-15;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;2*1-8-11(4,5)10(13)14-12(6,7)9(2)3;3*1-7-10(3,4)9(12)13-11(5,6)8-2;1-4-6(2,3)5(7)8/h11,18-19H,4-10H2,1-3H3;11-12,18H,4-10H2,1-3H3;11-13H,4-10H2,1-3H3;10-14H,4-9H2,1-3H3;8-11H,4-6H2,1-3H3;2*9-12H,4-7H2,1-3H3;6-10H,4-5H2,1-3H3;2*9H,8H2,1-7H3;3*7-8H2,1-6H3;4H2,1-3H3,(H,7,8)
• InChIKey: HNIINFHWMADTGB-UHFFFAOYSA-N
• XLogP: 39.38
• TPSA: 573.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 38
• Rotatable Bonds: 46
• Heavy Atoms: 222
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3127.47
LogP ≤ 5	39.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 2,2-dimethylbutanoate;bis((5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;tris(2-methylbutan-2-yl 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate?

The IUPAC name of 1-adamantyl 2,2-dimethylbutanoate;bis((5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;tris(2-methylbutan-2-yl 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate (CID 158530741) is 1-adamantyl 2,2-dimethylbutanoate;bis((5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;tris(2-methylbutan-2-yl 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate.

What is the SMILES notation for 1-adamantyl 2,2-dimethylbutanoate;bis((5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;tris(2-methylbutan-2-yl 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate?

The canonical SMILES for 1-adamantyl 2,2-dimethylbutanoate;bis((5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;tris(2-methylbutan-2-yl 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C)(C)C(C)C.CCC(C)(C)C(=O)OC(C)(C)C(C)C.CCC(C)(C)C(=O)OC12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1CC2CC1C1CCCC21.CCC(C)(C)C(=O)OC1CC2CC1CC2C#N.CCC(C)(C)C(=O)OC1CC2CC1CC2C#N.CCC(C)(C)OC(=O)C(C)(C)CC.CCC(C)(C)OC(=O)C(C)(C)CC.CCC(C)(C)OC(=O)C(C)(C)CC.

What is the InChIKey of 1-adamantyl 2,2-dimethylbutanoate;bis((5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;tris(2-methylbutan-2-yl 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate?

The InChIKey is HNIINFHWMADTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4.C16H26O3.2C16H26O2.C15H19NO4.2C14H21NO2.C13H18O5.2C12H24O2.3C11H22O2.C6H12O2/c1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-15(2,3)14(17)18-16-8-11-5-12(9-16)7-13(6-11)10-16;1-4-16(2,3)15(17)18-14-9-10-8-13(14)12-7-5-6-11(10)12;1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;2*1-4-14(2,3)13(16)17-12-7-9-5-10(12)6-11(9)8-15;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;2*1-8-11(4,5)10(13)14-12(6,7)9(2)3;3*1-7-10(3,4)9(12)13-11(5,6)8-2;1-4-6(2,3)5(7)8/h11,18-19H,4-10H2,1-3H3;11-12,18H,4-10H2,1-3H3;11-13H,4-10H2,1-3H3;10-14H,4-9H2,1-3H3;8-11H,4-6H2,1-3H3;2*9-12H,4-7H2,1-3H3;6-10H,4-5H2,1-3H3;2*9H,8H2,1-7H3;3*7-8H2,1-6H3;4H2,1-3H3,(H,7,8).

What are the key properties of 1-adamantyl 2,2-dimethylbutanoate;bis((5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;tris(2-methylbutan-2-yl 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate?

1-adamantyl 2,2-dimethylbutanoate;bis((5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;tris(2-methylbutan-2-yl 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate has a molecular weight of 3127.47 g/mol, XLogP of 39.38, 46 rotatable bonds, 4 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 1-adamantyl 2,2-dimethylbutanoate;bis((5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis(2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;tris(2-methylbutan-2-yl 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate is sourced from PubChem (CID 158530741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).