2-O-butan-2-yl 1-O-ethenyl oxalate

C₈H₁₂O₄ — CID 152731747

About 2-O-butan-2-yl 1-O-ethenyl oxalate

2-O-butan-2-yl 1-O-ethenyl oxalate (PubChem CID 152731747) has the molecular formula C₈H₁₂O₄ and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-O-butan-2-yl 1-O-ethenyl oxalate.

Molecular Properties

• Compound Name: 2-O-butan-2-yl 1-O-ethenyl oxalate
• PubChem CID: 152731747
• Molecular Formula: C₈H₁₂O₄
• Molecular Weight: 172.18 g/mol
• Exact Mass: 172.07
• IUPAC Name: 2-O-butan-2-yl 1-O-ethenyl oxalate
• SMILES: C=COC(=O)C(=O)OC(C)CC
• InChI: InChI=1S/C8H12O4/c1-4-6(3)12-8(10)7(9)11-5-2/h5-6H,2,4H2,1,3H3
• InChIKey: ZXTQBPLDGPPHPK-UHFFFAOYSA-N
• XLogP: 1.01
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	172.18
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-O-butan-2-yl 1-O-ethenyl oxalate?

The IUPAC name of 2-O-butan-2-yl 1-O-ethenyl oxalate (CID 152731747) is 2-O-butan-2-yl 1-O-ethenyl oxalate.

What is the SMILES notation for 2-O-butan-2-yl 1-O-ethenyl oxalate?

The canonical SMILES for 2-O-butan-2-yl 1-O-ethenyl oxalate is C=COC(=O)C(=O)OC(C)CC.

What is the InChIKey of 2-O-butan-2-yl 1-O-ethenyl oxalate?

The InChIKey is ZXTQBPLDGPPHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-4-6(3)12-8(10)7(9)11-5-2/h5-6H,2,4H2,1,3H3.

What are the key properties of 2-O-butan-2-yl 1-O-ethenyl oxalate?

2-O-butan-2-yl 1-O-ethenyl oxalate has a molecular weight of 172.18 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-butan-2-yl 1-O-ethenyl oxalate is sourced from PubChem (CID 152731747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152731747 — identifiers, structure, computed properties (public domain)

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