Ethyl 4-acetyl-6-methyl-6-nitroheptanoate

C₁₂H₂₁NO₅ — CID 159715887

About Ethyl 4-acetyl-6-methyl-6-nitroheptanoate

Ethyl 4-acetyl-6-methyl-6-nitroheptanoate (PubChem CID 159715887) has the molecular formula C₁₂H₂₁NO₅ and a molecular weight of 259.30 g/mol. Its IUPAC name is ethyl 4-acetyl-6-methyl-6-nitroheptanoate.

Molecular Properties

• Compound Name: Ethyl 4-acetyl-6-methyl-6-nitroheptanoate
• PubChem CID: 159715887
• Molecular Formula: C₁₂H₂₁NO₅
• Molecular Weight: 259.30 g/mol
• Exact Mass: 259.14
• IUPAC Name: ethyl 4-acetyl-6-methyl-6-nitroheptanoate
• SMILES: CCOC(=O)CCC(CC(C)(C)[N+](=O)[O-])C(C)=O
• InChI: InChI=1S/C12H21NO5/c1-5-18-11(15)7-6-10(9(2)14)8-12(3,4)13(16)17/h10H,5-8H2,1-4H3
• InChIKey: QPGAKSPDJJAEFV-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 86.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	259.30
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl 4-acetyl-6-methyl-6-nitroheptanoate?

The IUPAC name of Ethyl 4-acetyl-6-methyl-6-nitroheptanoate (CID 159715887) is ethyl 4-acetyl-6-methyl-6-nitroheptanoate.

What is the SMILES notation for Ethyl 4-acetyl-6-methyl-6-nitroheptanoate?

The canonical SMILES for Ethyl 4-acetyl-6-methyl-6-nitroheptanoate is CCOC(=O)CCC(CC(C)(C)[N+](=O)[O-])C(C)=O.

What is the InChIKey of Ethyl 4-acetyl-6-methyl-6-nitroheptanoate?

The InChIKey is QPGAKSPDJJAEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-5-18-11(15)7-6-10(9(2)14)8-12(3,4)13(16)17/h10H,5-8H2,1-4H3.

What are the key properties of Ethyl 4-acetyl-6-methyl-6-nitroheptanoate?

Ethyl 4-acetyl-6-methyl-6-nitroheptanoate has a molecular weight of 259.30 g/mol, XLogP of 1.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 4-acetyl-6-methyl-6-nitroheptanoate is sourced from PubChem (CID 159715887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159715887 — identifiers, structure, computed properties (public domain)

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