tert-butyl 4-[2-[2-[2-(3-oxo-3-prop-2-enoxypropoxy)ethoxy]ethoxy]ethoxy]butanoate

C20H36O8 — CID 158205428

About tert-butyl 4-[2-[2-[2-(3-oxo-3-prop-2-enoxypropoxy)ethoxy]ethoxy]ethoxy]butanoate

tert-butyl 4-[2-[2-[2-(3-oxo-3-prop-2-enoxypropoxy)ethoxy]ethoxy]ethoxy]butanoate (PubChem CID 158205428) has the molecular formula C20H36O8 and a molecular weight of 404.50 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-[2-(3-oxo-3-prop-2-enoxypropoxy)ethoxy]ethoxy]ethoxy]butanoate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[2-[2-(3-oxo-3-prop-2-enoxypropoxy)ethoxy]ethoxy]ethoxy]butanoate
• PubChem CID: 158205428
• Molecular Formula: C20H36O8
• Molecular Weight: 404.50 g/mol
• Exact Mass: 404.24
• IUPAC Name: tert-butyl 4-[2-[2-[2-(3-oxo-3-prop-2-enoxypropoxy)ethoxy]ethoxy]ethoxy]butanoate
• SMILES: C=CCOC(=O)CCOCCOCCOCCOCCCC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H36O8/c1-5-9-27-18(21)8-11-24-13-15-26-17-16-25-14-12-23-10-6-7-19(22)28-20(2,3)4/h5H,1,6-17H2,2-4H3
• InChIKey: MMMLKCFIQDKXNH-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.50
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-[2-(3-oxo-3-prop-2-enoxypropoxy)ethoxy]ethoxy]ethoxy]butanoate?

The IUPAC name of tert-butyl 4-[2-[2-[2-(3-oxo-3-prop-2-enoxypropoxy)ethoxy]ethoxy]ethoxy]butanoate (CID 158205428) is tert-butyl 4-[2-[2-[2-(3-oxo-3-prop-2-enoxypropoxy)ethoxy]ethoxy]ethoxy]butanoate.

What is the SMILES notation for tert-butyl 4-[2-[2-[2-(3-oxo-3-prop-2-enoxypropoxy)ethoxy]ethoxy]ethoxy]butanoate?

The canonical SMILES for tert-butyl 4-[2-[2-[2-(3-oxo-3-prop-2-enoxypropoxy)ethoxy]ethoxy]ethoxy]butanoate is C=CCOC(=O)CCOCCOCCOCCOCCCC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 4-[2-[2-[2-(3-oxo-3-prop-2-enoxypropoxy)ethoxy]ethoxy]ethoxy]butanoate?

The InChIKey is MMMLKCFIQDKXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O8/c1-5-9-27-18(21)8-11-24-13-15-26-17-16-25-14-12-23-10-6-7-19(22)28-20(2,3)4/h5H,1,6-17H2,2-4H3.

What are the key properties of tert-butyl 4-[2-[2-[2-(3-oxo-3-prop-2-enoxypropoxy)ethoxy]ethoxy]ethoxy]butanoate?

tert-butyl 4-[2-[2-[2-(3-oxo-3-prop-2-enoxypropoxy)ethoxy]ethoxy]ethoxy]butanoate has a molecular weight of 404.50 g/mol, XLogP of 2.29, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[2-[2-(3-oxo-3-prop-2-enoxypropoxy)ethoxy]ethoxy]ethoxy]butanoate is sourced from PubChem (CID 158205428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).