2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;bis(2-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]ethyl 2-methylbutanoate)

C50H88O15 — CID 162220075

About 2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;bis(2-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]ethyl 2-methylbutanoate)

2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;bis(2-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]ethyl 2-methylbutanoate) (PubChem CID 162220075) has the molecular formula C50H88O15 and a molecular weight of 929.24 g/mol. Its IUPAC name is 2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;bis(2-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]ethyl 2-methylbutanoate).

Molecular Properties

• Compound Name: 2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;bis(2-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]ethyl 2-methylbutanoate)
• PubChem CID: 162220075
• Molecular Formula: C50H88O15
• Molecular Weight: 929.24 g/mol
• Exact Mass: 928.61
• IUPAC Name: 2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;bis(2-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]ethyl 2-methylbutanoate)
• SMILES: CCC(C)C(=O)OCCOCC(=O)OC1(C)CCCCC1.CCC(C)C(=O)OCCOCC(=O)OC1(C)CCCCC1.CCC1(OC(=O)COCCOC(=O)C(C)(C)CC)CCCCC1
• InChI: InChI=1S/C18H32O5.2C16H28O5/c1-5-17(3,4)16(20)22-13-12-21-14-15(19)23-18(6-2)10-8-7-9-11-18;2*1-4-13(2)15(18)20-11-10-19-12-14(17)21-16(3)8-6-5-7-9-16/h5-14H2,1-4H3;2*13H,4-12H2,1-3H3
• InChIKey: ZTZPPDXZHPGDRP-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 185.49 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.24
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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;bis(2-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]ethyl 2-methylbutanoate)?

The IUPAC name of 2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;bis(2-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]ethyl 2-methylbutanoate) (CID 162220075) is 2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;bis(2-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]ethyl 2-methylbutanoate).

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

The canonical SMILES for 2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;bis(2-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]ethyl 2-methylbutanoate) is CCC(C)C(=O)OCCOCC(=O)OC1(C)CCCCC1.CCC(C)C(=O)OCCOCC(=O)OC1(C)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;bis(2-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]ethyl 2-methylbutanoate)?

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

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

2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;bis(2-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]ethyl 2-methylbutanoate) has a molecular weight of 929.24 g/mol, XLogP of 9.36, 25 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;bis(2-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]ethyl 2-methylbutanoate) is sourced from PubChem (CID 162220075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).