1-O-[2-(2-methoxyethoxy)ethyl] 2-O-[2-[2-(3-methylbut-3-enoyloxy)ethoxy]ethyl] oxalate

C16H26O9 — CID 146182065

About 1-O-[2-(2-methoxyethoxy)ethyl] 2-O-[2-[2-(3-methylbut-3-enoyloxy)ethoxy]ethyl] oxalate

1-O-[2-(2-methoxyethoxy)ethyl] 2-O-[2-[2-(3-methylbut-3-enoyloxy)ethoxy]ethyl] oxalate (PubChem CID 146182065) has the molecular formula C16H26O9 and a molecular weight of 362.38 g/mol. Its IUPAC name is 1-O-[2-(2-methoxyethoxy)ethyl] 2-O-[2-[2-(3-methylbut-3-enoyloxy)ethoxy]ethyl] oxalate.

Molecular Properties

• Compound Name: 1-O-[2-(2-methoxyethoxy)ethyl] 2-O-[2-[2-(3-methylbut-3-enoyloxy)ethoxy]ethyl] oxalate
• PubChem CID: 146182065
• Molecular Formula: C16H26O9
• Molecular Weight: 362.38 g/mol
• Exact Mass: 362.16
• IUPAC Name: 1-O-[2-(2-methoxyethoxy)ethyl] 2-O-[2-[2-(3-methylbut-3-enoyloxy)ethoxy]ethyl] oxalate
• SMILES: C=C(C)CC(=O)OCCOCCOC(=O)C(=O)OCCOCCOC
• InChI: InChI=1S/C16H26O9/c1-13(2)12-14(17)23-9-6-22-8-11-25-16(19)15(18)24-10-7-21-5-4-20-3/h1,4-12H2,2-3H3
• InChIKey: LGOPJIRXMNJDLI-UHFFFAOYSA-N
• XLogP: 0.26
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.38
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(2-methoxyethoxy)ethyl] 2-O-[2-[2-(3-methylbut-3-enoyloxy)ethoxy]ethyl] oxalate?

The IUPAC name of 1-O-[2-(2-methoxyethoxy)ethyl] 2-O-[2-[2-(3-methylbut-3-enoyloxy)ethoxy]ethyl] oxalate (CID 146182065) is 1-O-[2-(2-methoxyethoxy)ethyl] 2-O-[2-[2-(3-methylbut-3-enoyloxy)ethoxy]ethyl] oxalate.

What is the SMILES notation for 1-O-[2-(2-methoxyethoxy)ethyl] 2-O-[2-[2-(3-methylbut-3-enoyloxy)ethoxy]ethyl] oxalate?

The canonical SMILES for 1-O-[2-(2-methoxyethoxy)ethyl] 2-O-[2-[2-(3-methylbut-3-enoyloxy)ethoxy]ethyl] oxalate is C=C(C)CC(=O)OCCOCCOC(=O)C(=O)OCCOCCOC.

What is the InChIKey of 1-O-[2-(2-methoxyethoxy)ethyl] 2-O-[2-[2-(3-methylbut-3-enoyloxy)ethoxy]ethyl] oxalate?

The InChIKey is LGOPJIRXMNJDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O9/c1-13(2)12-14(17)23-9-6-22-8-11-25-16(19)15(18)24-10-7-21-5-4-20-3/h1,4-12H2,2-3H3.

What are the key properties of 1-O-[2-(2-methoxyethoxy)ethyl] 2-O-[2-[2-(3-methylbut-3-enoyloxy)ethoxy]ethyl] oxalate?

1-O-[2-(2-methoxyethoxy)ethyl] 2-O-[2-[2-(3-methylbut-3-enoyloxy)ethoxy]ethyl] oxalate has a molecular weight of 362.38 g/mol, XLogP of 0.26, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-(2-methoxyethoxy)ethyl] 2-O-[2-[2-(3-methylbut-3-enoyloxy)ethoxy]ethyl] oxalate is sourced from PubChem (CID 146182065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).