2-adamantyloxymethyl 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;tris((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate)

C154H286O32 — CID 158159081

About 2-adamantyloxymethyl 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;tris((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate)

2-adamantyloxymethyl 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;tris((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate) (PubChem CID 158159081) has the molecular formula C154H286O32 and a molecular weight of 2649.95 g/mol. Its IUPAC name is 2-adamantyloxymethyl 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;tris((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate).

Molecular Properties

• Compound Name: 2-adamantyloxymethyl 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;tris((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate)
• PubChem CID: 158159081
• Molecular Formula: C154H286O32
• Molecular Weight: 2649.95 g/mol
• Exact Mass: 2648.08
• IUPAC Name: 2-adamantyloxymethyl 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;tris((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate)
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(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)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OCOC1C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCOC1CCCCC1.CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2
• InChI: InChI=1S/C20H32O2.C17H28O3.2C16H26O3.C15H24O3.3C13H18O5.C13H24O3.18CH4/c1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-4-17(2,3)16(18)20-10-19-15-13-6-11-5-12(8-13)9-14(15)7-11;2*1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-3-10(2)13(16)18-15-7-11-4-12(8-15)6-14(17,5-11)9-15;3*1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-13(2,3)12(14)16-10-15-11-8-6-5-7-9-11;;;;;;;;;;;;;;;;;;/h12-17H,5-11H2,1-4H3;11-15H,4-10H2,1-3H3;2*11-12,18H,4-10H2,1-3H3;10-12,17H,3-9H2,1-2H3;3*6-10H,4-5H2,1-3H3;11H,4-10H2,1-3H3;18*1H4
• InChIKey: FWAWKKJROPSKBC-UHFFFAOYSA-N
• XLogP: 35.20
• TPSA: 422.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 32
• Rotatable Bonds: 32
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2649.95
LogP ≤ 5	35.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-adamantyloxymethyl 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;tris((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate)?

The IUPAC name of 2-adamantyloxymethyl 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;tris((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate) (CID 158159081) is 2-adamantyloxymethyl 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;tris((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate).

What is the SMILES notation for 2-adamantyloxymethyl 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;tris((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate)?

The canonical SMILES for 2-adamantyloxymethyl 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;tris((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate) is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(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)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OCOC1C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCOC1CCCCC1.CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.

What is the InChIKey of 2-adamantyloxymethyl 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;tris((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate)?

The InChIKey is FWAWKKJROPSKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2.C17H28O3.2C16H26O3.C15H24O3.3C13H18O5.C13H24O3.18CH4/c1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-4-17(2,3)16(18)20-10-19-15-13-6-11-5-12(8-13)9-14(15)7-11;2*1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-3-10(2)13(16)18-15-7-11-4-12(8-15)6-14(17,5-11)9-15;3*1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-13(2,3)12(14)16-10-15-11-8-6-5-7-9-11;;;;;;;;;;;;;;;;;;/h12-17H,5-11H2,1-4H3;11-15H,4-10H2,1-3H3;2*11-12,18H,4-10H2,1-3H3;10-12,17H,3-9H2,1-2H3;3*6-10H,4-5H2,1-3H3;11H,4-10H2,1-3H3;18*1H4.

What are the key properties of 2-adamantyloxymethyl 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;tris((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate)?

2-adamantyloxymethyl 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;tris((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate) has a molecular weight of 2649.95 g/mol, XLogP of 35.20, 32 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-adamantyloxymethyl 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;tris((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate) is sourced from PubChem (CID 158159081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).