Methyl 4-acetamido-4-acetyl-5-oxohexanoate

C₁₁H₁₇NO₅ — CID 121224147

About Methyl 4-acetamido-4-acetyl-5-oxohexanoate

Methyl 4-acetamido-4-acetyl-5-oxohexanoate (PubChem CID 121224147) has the molecular formula C₁₁H₁₇NO₅ and a molecular weight of 243.26 g/mol. Its IUPAC name is methyl 4-acetamido-4-acetyl-5-oxohexanoate.

Molecular Properties

• Compound Name: Methyl 4-acetamido-4-acetyl-5-oxohexanoate
• PubChem CID: 121224147
• Molecular Formula: C₁₁H₁₇NO₅
• Molecular Weight: 243.26 g/mol
• Exact Mass: 243.11
• IUPAC Name: methyl 4-acetamido-4-acetyl-5-oxohexanoate
• SMILES: COC(=O)CCC(NC(C)=O)(C(C)=O)C(C)=O
• InChI: InChI=1S/C11H17NO5/c1-7(13)11(8(2)14,12-9(3)15)6-5-10(16)17-4/h5-6H2,1-4H3,(H,12,15)
• InChIKey: ZOIAYHYUZMKNMZ-UHFFFAOYSA-N
• XLogP: -0.01
• TPSA: 89.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	243.26
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl 4-acetamido-4-acetyl-5-oxohexanoate?

The IUPAC name of Methyl 4-acetamido-4-acetyl-5-oxohexanoate (CID 121224147) is methyl 4-acetamido-4-acetyl-5-oxohexanoate.

What is the SMILES notation for Methyl 4-acetamido-4-acetyl-5-oxohexanoate?

The canonical SMILES for Methyl 4-acetamido-4-acetyl-5-oxohexanoate is COC(=O)CCC(NC(C)=O)(C(C)=O)C(C)=O.

What is the InChIKey of Methyl 4-acetamido-4-acetyl-5-oxohexanoate?

The InChIKey is ZOIAYHYUZMKNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5/c1-7(13)11(8(2)14,12-9(3)15)6-5-10(16)17-4/h5-6H2,1-4H3,(H,12,15).

What are the key properties of Methyl 4-acetamido-4-acetyl-5-oxohexanoate?

Methyl 4-acetamido-4-acetyl-5-oxohexanoate has a molecular weight of 243.26 g/mol, XLogP of -0.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 4-acetamido-4-acetyl-5-oxohexanoate is sourced from PubChem (CID 121224147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121224147 — identifiers, structure, computed properties (public domain)

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