1-adamantyl 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;tris((5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);bis(2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate);(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate

C153H259N3O29 — CID 158563796

About 1-adamantyl 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;tris((5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);bis(2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate);(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate

1-adamantyl 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;tris((5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);bis(2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate);(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate (PubChem CID 158563796) has the molecular formula C153H259N3O29 and a molecular weight of 2604.75 g/mol. Its IUPAC name is 1-adamantyl 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;tris((5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);bis(2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate);(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 1-adamantyl 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;tris((5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);bis(2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate);(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate
• PubChem CID: 158563796
• Molecular Formula: C153H259N3O29
• Molecular Weight: 2604.75 g/mol
• Exact Mass: 2602.89
• IUPAC Name: 1-adamantyl 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;tris((5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);bis(2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate);(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC(C(C)C)(C(C)C)C(C)C.CCC(C)(C)C(=O)OC(C)(C)C.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)OC12CC3(O)CC(O)(CC(O)(C3)C1)C2.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)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1CC2CC1CC2C#N.CCC(C)(C)C(=O)OC1CC2CC1CC2C#N.CCC(C)(C)C(=O)OC1CC2CC1CC2C#N
• InChI: InChI=1S/C16H26O5.C16H26O3.C16H26O2.C16H32O2.3C14H21NO2.C13H18O5.2C12H24O2.C10H20O2/c1-4-12(2,3)11(17)21-16-8-13(18)5-14(19,9-16)7-15(20,6-13)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;1-10-15(8,9)14(17)18-16(11(2)3,12(4)5)13(6)7;3*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;1-7-10(5,6)8(11)12-9(2,3)4/h18-20H,4-10H2,1-3H3;11-12,18H,4-10H2,1-3H3;11-13H,4-10H2,1-3H3;11-13H,10H2,1-9H3;3*9-12H,4-7H2,1-3H3;6-10H,4-5H2,1-3H3;2*9H,8H2,1-7H3;7H2,1-6H3
• InChIKey: HRFHYTOGDPEMKZ-UHFFFAOYSA-N
• XLogP: 32.26
• TPSA: 477.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 37
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2604.75
LogP ≤ 5	32.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

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;tert-butyl 2,2-dimethylbutanoate;tris((5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);bis(2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate);(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate?

The IUPAC name of 1-adamantyl 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;tris((5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);bis(2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate);(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate (CID 158563796) is 1-adamantyl 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;tris((5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);bis(2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate);(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate.

What is the SMILES notation for 1-adamantyl 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;tris((5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);bis(2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate);(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate?

The canonical SMILES for 1-adamantyl 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;tris((5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);bis(2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate);(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C(C)C)(C(C)C)C(C)C.CCC(C)(C)C(=O)OC(C)(C)C.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)OC12CC3(O)CC(O)(CC(O)(C3)C1)C2.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)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1CC2CC1CC2C#N.CCC(C)(C)C(=O)OC1CC2CC1CC2C#N.CCC(C)(C)C(=O)OC1CC2CC1CC2C#N.

What is the InChIKey of 1-adamantyl 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;tris((5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);bis(2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate);(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate?

The InChIKey is HRFHYTOGDPEMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5.C16H26O3.C16H26O2.C16H32O2.3C14H21NO2.C13H18O5.2C12H24O2.C10H20O2/c1-4-12(2,3)11(17)21-16-8-13(18)5-14(19,9-16)7-15(20,6-13)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;1-10-15(8,9)14(17)18-16(11(2)3,12(4)5)13(6)7;3*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;1-7-10(5,6)8(11)12-9(2,3)4/h18-20H,4-10H2,1-3H3;11-12,18H,4-10H2,1-3H3;11-13H,4-10H2,1-3H3;11-13H,10H2,1-9H3;3*9-12H,4-7H2,1-3H3;6-10H,4-5H2,1-3H3;2*9H,8H2,1-7H3;7H2,1-6H3.

What are the key properties of 1-adamantyl 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;tris((5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);bis(2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate);(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate?

1-adamantyl 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;tris((5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);bis(2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate);(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate has a molecular weight of 2604.75 g/mol, XLogP of 32.26, 37 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-adamantyl 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;tris((5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);bis(2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate);(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 158563796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).