2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate

C52H90O16 — CID 157222965

About 2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate

2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate (PubChem CID 157222965) has the molecular formula C52H90O16 and a molecular weight of 971.28 g/mol. Its IUPAC name is 2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate
• PubChem CID: 157222965
• Molecular Formula: C52H90O16
• Molecular Weight: 971.28 g/mol
• Exact Mass: 970.62
• IUPAC Name: 2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OCCOCC(=O)OC1(C)CCCC1.CCC1(OC(=O)COC(=O)COC(=O)C(C)(C)CC)CCCCC1.CCC1(OC(=O)COCCOC(=O)C(C)(C)CC)CCCCC1
• InChI: InChI=1S/C18H30O6.C18H32O5.C16H28O5/c1-5-17(3,4)16(21)23-12-14(19)22-13-15(20)24-18(6-2)10-8-7-9-11-18;1-5-17(3,4)16(20)22-13-12-21-14-15(19)23-18(6-2)10-8-7-9-11-18;1-5-15(2,3)14(18)20-11-10-19-12-13(17)21-16(4)8-6-7-9-16/h5-13H2,1-4H3;5-14H2,1-4H3;5-12H2,1-4H3
• InChIKey: ATFCMAWHYBFNJR-UHFFFAOYSA-N
• XLogP: 9.66
• TPSA: 202.56 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.28
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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 2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate?

The IUPAC name of 2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate (CID 157222965) is 2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate.

What is the SMILES notation for 2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate?

The canonical SMILES for 2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCOCC(=O)OC1(C)CCCC1.CCC1(OC(=O)COC(=O)COC(=O)C(C)(C)CC)CCCCC1.CCC1(OC(=O)COCCOC(=O)C(C)(C)CC)CCCCC1.

What is the InChIKey of 2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate?

The InChIKey is ATFCMAWHYBFNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O6.C18H32O5.C16H28O5/c1-5-17(3,4)16(21)23-12-14(19)22-13-15(20)24-18(6-2)10-8-7-9-11-18;1-5-17(3,4)16(20)22-13-12-21-14-15(19)23-18(6-2)10-8-7-9-11-18;1-5-15(2,3)14(18)20-11-10-19-12-13(17)21-16(4)8-6-7-9-16/h5-13H2,1-4H3;5-14H2,1-4H3;5-12H2,1-4H3.

What are the key properties of 2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate?

2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate has a molecular weight of 971.28 g/mol, XLogP of 9.66, 25 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 157222965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).