[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[3-(1-ethylcyclohexyl)oxy-3-oxopropyl] 2,2-dimethylbutanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;methane;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;(4-oxo-2-adamantyl)oxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C128H234O26 — CID 159946317

About [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[3-(1-ethylcyclohexyl)oxy-3-oxopropyl] 2,2-dimethylbutanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;methane;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;(4-oxo-2-adamantyl)oxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[3-(1-ethylcyclohexyl)oxy-3-oxopropyl] 2,2-dimethylbutanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;methane;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;(4-oxo-2-adamantyl)oxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 159946317) has the molecular formula C128H234O26 and a molecular weight of 2189.25 g/mol. Its IUPAC name is [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[3-(1-ethylcyclohexyl)oxy-3-oxopropyl] 2,2-dimethylbutanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;methane;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;(4-oxo-2-adamantyl)oxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

• Compound Name: [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[3-(1-ethylcyclohexyl)oxy-3-oxopropyl] 2,2-dimethylbutanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;methane;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;(4-oxo-2-adamantyl)oxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
• PubChem CID: 159946317
• Molecular Formula: C128H234O26
• Molecular Weight: 2189.25 g/mol
• Exact Mass: 2187.70
• IUPAC Name: [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[3-(1-ethylcyclohexyl)oxy-3-oxopropyl] 2,2-dimethylbutanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;methane;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;(4-oxo-2-adamantyl)oxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCCC(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)C(=O)OC1CC2CC1C1C3CC(CC3C(=O)OCOC3C4CC5CC(C4)C(=O)C3C5)C21.CCC1(OC(=O)CCOC(=O)C(C)(C)CC)CCCCC1.CCC1(OC(=O)COC(=O)C(C)(C)CC)CCCC1.CCC1(OC(=O)COC(=O)C(C)(C)CC)CCCCC1
• InChI: InChI=1S/C29H40O6.C20H32O4.C19H30O4.C17H30O4.C16H28O4.C15H26O4.12CH4/c1-3-13(2)28(31)35-23-11-16-10-21(23)25-19-8-15(24(16)25)9-20(19)29(32)34-12-33-27-18-5-14-4-17(7-18)26(30)22(27)6-14;1-5-19(2,3)18(22)23-7-6-17(21)24-20(4)15-9-13-8-14(11-15)12-16(20)10-13;1-5-18(2,3)17(21)22-11-16(20)23-19(4)14-7-12-6-13(9-14)10-15(19)8-12;1-5-16(3,4)15(19)20-13-10-14(18)21-17(6-2)11-8-7-9-12-17;1-5-15(3,4)14(18)19-12-13(17)20-16(6-2)10-8-7-9-11-16;1-5-14(3,4)13(17)18-11-12(16)19-15(6-2)9-7-8-10-15;;;;;;;;;;;;/h13-25,27H,3-12H2,1-2H3;13-16H,5-12H2,1-4H3;12-15H,5-11H2,1-4H3;5-13H2,1-4H3;5-12H2,1-4H3;5-11H2,1-4H3;12*1H4
• InChIKey: OBNONMUKLKRCEU-UHFFFAOYSA-N
• XLogP: 30.73
• TPSA: 341.90 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 37
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2189.25
LogP ≤ 5	30.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

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-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[3-(1-ethylcyclohexyl)oxy-3-oxopropyl] 2,2-dimethylbutanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;methane;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;(4-oxo-2-adamantyl)oxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?

The IUPAC name of [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[3-(1-ethylcyclohexyl)oxy-3-oxopropyl] 2,2-dimethylbutanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;methane;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;(4-oxo-2-adamantyl)oxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 159946317) is [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[3-(1-ethylcyclohexyl)oxy-3-oxopropyl] 2,2-dimethylbutanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;methane;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;(4-oxo-2-adamantyl)oxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

What is the SMILES notation for [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[3-(1-ethylcyclohexyl)oxy-3-oxopropyl] 2,2-dimethylbutanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;methane;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;(4-oxo-2-adamantyl)oxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?

The canonical SMILES for [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[3-(1-ethylcyclohexyl)oxy-3-oxopropyl] 2,2-dimethylbutanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;methane;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;(4-oxo-2-adamantyl)oxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCCC(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)C(=O)OC1CC2CC1C1C3CC(CC3C(=O)OCOC3C4CC5CC(C4)C(=O)C3C5)C21.CCC1(OC(=O)CCOC(=O)C(C)(C)CC)CCCCC1.CCC1(OC(=O)COC(=O)C(C)(C)CC)CCCC1.CCC1(OC(=O)COC(=O)C(C)(C)CC)CCCCC1.

What is the InChIKey of [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[3-(1-ethylcyclohexyl)oxy-3-oxopropyl] 2,2-dimethylbutanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;methane;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;(4-oxo-2-adamantyl)oxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?

The InChIKey is OBNONMUKLKRCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O6.C20H32O4.C19H30O4.C17H30O4.C16H28O4.C15H26O4.12CH4/c1-3-13(2)28(31)35-23-11-16-10-21(23)25-19-8-15(24(16)25)9-20(19)29(32)34-12-33-27-18-5-14-4-17(7-18)26(30)22(27)6-14;1-5-19(2,3)18(22)23-7-6-17(21)24-20(4)15-9-13-8-14(11-15)12-16(20)10-13;1-5-18(2,3)17(21)22-11-16(20)23-19(4)14-7-12-6-13(9-14)10-15(19)8-12;1-5-16(3,4)15(19)20-13-10-14(18)21-17(6-2)11-8-7-9-12-17;1-5-15(3,4)14(18)19-12-13(17)20-16(6-2)10-8-7-9-11-16;1-5-14(3,4)13(17)18-11-12(16)19-15(6-2)9-7-8-10-15;;;;;;;;;;;;/h13-25,27H,3-12H2,1-2H3;13-16H,5-12H2,1-4H3;12-15H,5-11H2,1-4H3;5-13H2,1-4H3;5-12H2,1-4H3;5-11H2,1-4H3;12*1H4.

What are the key properties of [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[3-(1-ethylcyclohexyl)oxy-3-oxopropyl] 2,2-dimethylbutanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;methane;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;(4-oxo-2-adamantyl)oxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?

[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[3-(1-ethylcyclohexyl)oxy-3-oxopropyl] 2,2-dimethylbutanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;methane;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;(4-oxo-2-adamantyl)oxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 2189.25 g/mol, XLogP of 30.73, 37 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[3-(1-ethylcyclohexyl)oxy-3-oxopropyl] 2,2-dimethylbutanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;methane;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;(4-oxo-2-adamantyl)oxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 159946317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).