3-[(Z)-but-1-enyl]oxetane-2,4-dione

C₇H₈O₃ — CID 156873559

About 3-[(Z)-but-1-enyl]oxetane-2,4-dione

3-[(Z)-but-1-enyl]oxetane-2,4-dione (PubChem CID 156873559) has the molecular formula C₇H₈O₃ and a molecular weight of 140.14 g/mol. Its IUPAC name is 3-[(Z)-but-1-enyl]oxetane-2,4-dione.

Molecular Properties

• Compound Name: 3-[(Z)-but-1-enyl]oxetane-2,4-dione
• PubChem CID: 156873559
• Molecular Formula: C₇H₈O₃
• Molecular Weight: 140.14 g/mol
• Exact Mass: 140.05
• IUPAC Name: 3-[(Z)-but-1-enyl]oxetane-2,4-dione
• SMILES: CC/C=C\C1C(=O)OC1=O
• InChI: InChI=1S/C7H8O3/c1-2-3-4-5-6(8)10-7(5)9/h3-5H,2H2,1H3/b4-3-
• InChIKey: XOTMZYJYJLWPKI-ARJAWSKDSA-N
• XLogP: 0.65
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 10
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	140.14
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-but-1-enyl]oxetane-2,4-dione?

The IUPAC name of 3-[(Z)-but-1-enyl]oxetane-2,4-dione (CID 156873559) is 3-[(Z)-but-1-enyl]oxetane-2,4-dione.

What is the SMILES notation for 3-[(Z)-but-1-enyl]oxetane-2,4-dione?

The canonical SMILES for 3-[(Z)-but-1-enyl]oxetane-2,4-dione is CC/C=C\C1C(=O)OC1=O.

What is the InChIKey of 3-[(Z)-but-1-enyl]oxetane-2,4-dione?

The InChIKey is XOTMZYJYJLWPKI-ARJAWSKDSA-N. The full InChI is InChI=1S/C7H8O3/c1-2-3-4-5-6(8)10-7(5)9/h3-5H,2H2,1H3/b4-3-.

What are the key properties of 3-[(Z)-but-1-enyl]oxetane-2,4-dione?

3-[(Z)-but-1-enyl]oxetane-2,4-dione has a molecular weight of 140.14 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(Z)-but-1-enyl]oxetane-2,4-dione is sourced from PubChem (CID 156873559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156873559 — identifiers, structure, computed properties (public domain)

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