[2-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2-(1-hydroxy-2,2-dimethylbutoxy)acetate

C58H94O16 — CID 162096528

About [2-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2-(1-hydroxy-2,2-dimethylbutoxy)acetate

[2-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2-(1-hydroxy-2,2-dimethylbutoxy)acetate (PubChem CID 162096528) has the molecular formula C58H94O16 and a molecular weight of 1047.37 g/mol. Its IUPAC name is [2-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2-(1-hydroxy-2,2-dimethylbutoxy)acetate.

Molecular Properties

• Compound Name: [2-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2-(1-hydroxy-2,2-dimethylbutoxy)acetate
• PubChem CID: 162096528
• Molecular Formula: C58H94O16
• Molecular Weight: 1047.37 g/mol
• Exact Mass: 1046.65
• IUPAC Name: [2-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2-(1-hydroxy-2,2-dimethylbutoxy)acetate
• SMILES: CCC(C)(C)C(=O)OCC(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCC(=O)OCC(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(O)OCC(=O)OC1(C)CCCCC1
• InChI: InChI=1S/C22H34O6.C21H32O6.C15H28O4/c1-5-21(3,4)20(25)27-12-18(23)26-13-19(24)28-22(6-2)16-8-14-7-15(10-16)11-17(22)9-14;1-5-20(2,3)19(24)26-11-17(22)25-12-18(23)27-21(4)15-7-13-6-14(9-15)10-16(21)8-13;1-5-14(2,3)13(17)18-11-12(16)19-15(4)9-7-6-8-10-15/h14-17H,5-13H2,1-4H3;13-16H,5-12H2,1-4H3;13,17H,5-11H2,1-4H3
• InChIKey: ZEHZSVFAHWTEOK-UHFFFAOYSA-N
• XLogP: 9.95
• TPSA: 213.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.37
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2-(1-hydroxy-2,2-dimethylbutoxy)acetate?

The IUPAC name of [2-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2-(1-hydroxy-2,2-dimethylbutoxy)acetate (CID 162096528) is [2-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2-(1-hydroxy-2,2-dimethylbutoxy)acetate.

What is the SMILES notation for [2-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2-(1-hydroxy-2,2-dimethylbutoxy)acetate?

The canonical SMILES for [2-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2-(1-hydroxy-2,2-dimethylbutoxy)acetate is CCC(C)(C)C(=O)OCC(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCC(=O)OCC(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(O)OCC(=O)OC1(C)CCCCC1.

What is the InChIKey of [2-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2-(1-hydroxy-2,2-dimethylbutoxy)acetate?

The InChIKey is ZEHZSVFAHWTEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O6.C21H32O6.C15H28O4/c1-5-21(3,4)20(25)27-12-18(23)26-13-19(24)28-22(6-2)16-8-14-7-15(10-16)11-17(22)9-14;1-5-20(2,3)19(24)26-11-17(22)25-12-18(23)27-21(4)15-7-13-6-14(9-15)10-16(21)8-13;1-5-14(2,3)13(17)18-11-12(16)19-15(4)9-7-6-8-10-15/h14-17H,5-13H2,1-4H3;13-16H,5-12H2,1-4H3;13,17H,5-11H2,1-4H3.

What are the key properties of [2-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2-(1-hydroxy-2,2-dimethylbutoxy)acetate?

[2-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2-(1-hydroxy-2,2-dimethylbutoxy)acetate has a molecular weight of 1047.37 g/mol, XLogP of 9.95, 21 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2-(1-hydroxy-2,2-dimethylbutoxy)acetate is sourced from PubChem (CID 162096528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).