[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[3-(1-ethylcyclohexyl)oxy-3-oxopropyl] 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;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate

C117H226O22 — CID 157104284

About [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[3-(1-ethylcyclohexyl)oxy-3-oxopropyl] 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;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate

[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[3-(1-ethylcyclohexyl)oxy-3-oxopropyl] 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;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate (PubChem CID 157104284) has the molecular formula C117H226O22 and a molecular weight of 1985.07 g/mol. Its IUPAC name is [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[3-(1-ethylcyclohexyl)oxy-3-oxopropyl] 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;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate.

Molecular Properties

• Compound Name: [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[3-(1-ethylcyclohexyl)oxy-3-oxopropyl] 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;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate
• PubChem CID: 157104284
• Molecular Formula: C117H226O22
• Molecular Weight: 1985.07 g/mol
• Exact Mass: 1983.66
• IUPAC Name: [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[3-(1-ethylcyclohexyl)oxy-3-oxopropyl] 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;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate
• 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)C(=O)OCOC1C2(C)CCC(C2)C1(C)C.CCC(C)C(=O)OCOC1C2(C)CCC(C2)C1(C)C.CCC1(OC(=O)CCOC(=O)C(C)(C)CC)CCCCC1.CCC1(OC(=O)COC(=O)C(C)(C)CC)CCCCC1
• InChI: InChI=1S/C20H32O4.C19H30O4.C17H30O4.C17H30O3.C16H28O4.C16H28O3.12CH4/c1-5-19(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;1-7-15(2,3)14(18)20-11-19-13-16(4,5)12-8-9-17(13,6)10-12;1-5-15(3,4)14(18)19-12-13(17)20-16(6-2)10-8-7-9-11-16;1-6-11(2)13(17)18-10-19-14-15(3,4)12-7-8-16(14,5)9-12;;;;;;;;;;;;/h13-16H,5-12H2,1-4H3;12-15H,5-11H2,1-4H3;5-13H2,1-4H3;12-13H,7-11H2,1-6H3;5-12H2,1-4H3;11-12,14H,6-10H2,1-5H3;12*1H4
• InChIKey: AGCWMHOLMDFBPJ-UHFFFAOYSA-N
• XLogP: 31.02
• TPSA: 281.46 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 34
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1985.07
LogP ≤ 5	31.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

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-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[3-(1-ethylcyclohexyl)oxy-3-oxopropyl] 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;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate?

The IUPAC name of [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[3-(1-ethylcyclohexyl)oxy-3-oxopropyl] 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;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate (CID 157104284) is [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[3-(1-ethylcyclohexyl)oxy-3-oxopropyl] 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;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate.

What is the SMILES notation for [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[3-(1-ethylcyclohexyl)oxy-3-oxopropyl] 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;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate?

The canonical SMILES for [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[3-(1-ethylcyclohexyl)oxy-3-oxopropyl] 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;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate 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)C(=O)OCOC1C2(C)CCC(C2)C1(C)C.CCC(C)C(=O)OCOC1C2(C)CCC(C2)C1(C)C.CCC1(OC(=O)CCOC(=O)C(C)(C)CC)CCCCC1.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;methane;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate?

The InChIKey is AGCWMHOLMDFBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4.C19H30O4.C17H30O4.C17H30O3.C16H28O4.C16H28O3.12CH4/c1-5-19(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;1-7-15(2,3)14(18)20-11-19-13-16(4,5)12-8-9-17(13,6)10-12;1-5-15(3,4)14(18)19-12-13(17)20-16(6-2)10-8-7-9-11-16;1-6-11(2)13(17)18-10-19-14-15(3,4)12-7-8-16(14,5)9-12;;;;;;;;;;;;/h13-16H,5-12H2,1-4H3;12-15H,5-11H2,1-4H3;5-13H2,1-4H3;12-13H,7-11H2,1-6H3;5-12H2,1-4H3;11-12,14H,6-10H2,1-5H3;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;methane;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate?

[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[3-(1-ethylcyclohexyl)oxy-3-oxopropyl] 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;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate has a molecular weight of 1985.07 g/mol, XLogP of 31.02, 34 rotatable bonds, 0 hydrogen bond donors, and 22 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;methane;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate is sourced from PubChem (CID 157104284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).