2-methoxycarbonylbutanoyl(methylidene)oxidanium

C₇H₁₁O₄+ — CID 140666434

About 2-methoxycarbonylbutanoyl(methylidene)oxidanium

2-methoxycarbonylbutanoyl(methylidene)oxidanium (PubChem CID 140666434) has the molecular formula C₇H₁₁O₄+ and a molecular weight of 159.16 g/mol. Its IUPAC name is 2-methoxycarbonylbutanoyl(methylidene)oxidanium.

Molecular Properties

• Compound Name: 2-methoxycarbonylbutanoyl(methylidene)oxidanium
• PubChem CID: 140666434
• Molecular Formula: C₇H₁₁O₄+
• Molecular Weight: 159.16 g/mol
• Exact Mass: 159.07
• IUPAC Name: 2-methoxycarbonylbutanoyl(methylidene)oxidanium
• SMILES: C=[O+]C(=O)C(CC)C(=O)OC
• InChI: InChI=1S/C7H11O4/c1-4-5(6(8)10-2)7(9)11-3/h5H,2,4H2,1,3H3/q+1
• InChIKey: YWVHPVFSEJBSNC-UHFFFAOYSA-N
• XLogP: 0.08
• TPSA: 54.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	159.16
LogP ≤ 5	0.08
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': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonylbutanoyl(methylidene)oxidanium?

The IUPAC name of 2-methoxycarbonylbutanoyl(methylidene)oxidanium (CID 140666434) is 2-methoxycarbonylbutanoyl(methylidene)oxidanium.

What is the SMILES notation for 2-methoxycarbonylbutanoyl(methylidene)oxidanium?

The canonical SMILES for 2-methoxycarbonylbutanoyl(methylidene)oxidanium is C=[O+]C(=O)C(CC)C(=O)OC.

What is the InChIKey of 2-methoxycarbonylbutanoyl(methylidene)oxidanium?

The InChIKey is YWVHPVFSEJBSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11O4/c1-4-5(6(8)10-2)7(9)11-3/h5H,2,4H2,1,3H3/q+1.

What are the key properties of 2-methoxycarbonylbutanoyl(methylidene)oxidanium?

2-methoxycarbonylbutanoyl(methylidene)oxidanium has a molecular weight of 159.16 g/mol, XLogP of 0.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxycarbonylbutanoyl(methylidene)oxidanium is sourced from PubChem (CID 140666434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 140666434 — identifiers, structure, computed properties (public domain)

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