[4-[2-(1-adamantyl)propan-2-yloxy]-4-oxobutyl] 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate

C78H126O19 — CID 158295652

About [4-[2-(1-adamantyl)propan-2-yloxy]-4-oxobutyl] 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate

[4-[2-(1-adamantyl)propan-2-yloxy]-4-oxobutyl] 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate (PubChem CID 158295652) has the molecular formula C78H126O19 and a molecular weight of 1367.85 g/mol. Its IUPAC name is [4-[2-(1-adamantyl)propan-2-yloxy]-4-oxobutyl] 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [4-[2-(1-adamantyl)propan-2-yloxy]-4-oxobutyl] 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
• PubChem CID: 158295652
• Molecular Formula: C78H126O19
• Molecular Weight: 1367.85 g/mol
• Exact Mass: 1366.89
• IUPAC Name: [4-[2-(1-adamantyl)propan-2-yloxy]-4-oxobutyl] 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1CCCCC1.CCC(C)(C)C(=O)OCC(=O)OC(C)(C)C1CCCC1.CCC(C)(C)C(=O)OCCCC(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C23H38O4.C16H28O4.C14H20O4.C13H18O5.C12H22O2/c1-6-21(2,3)20(25)26-9-7-8-19(24)27-22(4,5)23-13-16-10-17(14-23)12-18(11-16)15-23;1-6-15(2,3)14(18)19-11-13(17)20-16(4,5)12-9-7-8-10-12;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-12(2,3)11(13)14-10-8-6-5-7-9-10/h16-18H,6-15H2,1-5H3;12H,6-11H2,1-5H3;7-11H,4-6H2,1-3H3;6-10H,4-5H2,1-3H3;10H,4-9H2,1-3H3
• InChIKey: GLWLMNDJIDZTBY-UHFFFAOYSA-N
• XLogP: 15.02
• TPSA: 245.93 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1367.85
LogP ≤ 5	15.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1-adamantyl)propan-2-yloxy]-4-oxobutyl] 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?

The IUPAC name of [4-[2-(1-adamantyl)propan-2-yloxy]-4-oxobutyl] 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate (CID 158295652) is [4-[2-(1-adamantyl)propan-2-yloxy]-4-oxobutyl] 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate.

What is the SMILES notation for [4-[2-(1-adamantyl)propan-2-yloxy]-4-oxobutyl] 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?

The canonical SMILES for [4-[2-(1-adamantyl)propan-2-yloxy]-4-oxobutyl] 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1CCCCC1.CCC(C)(C)C(=O)OCC(=O)OC(C)(C)C1CCCC1.CCC(C)(C)C(=O)OCCCC(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of [4-[2-(1-adamantyl)propan-2-yloxy]-4-oxobutyl] 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?

The InChIKey is GLWLMNDJIDZTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O4.C16H28O4.C14H20O4.C13H18O5.C12H22O2/c1-6-21(2,3)20(25)26-9-7-8-19(24)27-22(4,5)23-13-16-10-17(14-23)12-18(11-16)15-23;1-6-15(2,3)14(18)19-11-13(17)20-16(4,5)12-9-7-8-10-12;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-12(2,3)11(13)14-10-8-6-5-7-9-10/h16-18H,6-15H2,1-5H3;12H,6-11H2,1-5H3;7-11H,4-6H2,1-3H3;6-10H,4-5H2,1-3H3;10H,4-9H2,1-3H3.

What are the key properties of [4-[2-(1-adamantyl)propan-2-yloxy]-4-oxobutyl] 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?

[4-[2-(1-adamantyl)propan-2-yloxy]-4-oxobutyl] 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate has a molecular weight of 1367.85 g/mol, XLogP of 15.02, 23 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(1-adamantyl)propan-2-yloxy]-4-oxobutyl] 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 158295652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).