Methyl 7,8-dioxooctanoate

C₉H₁₄O₄ — CID 155039399

About Methyl 7,8-dioxooctanoate

Methyl 7,8-dioxooctanoate (PubChem CID 155039399) has the molecular formula C₉H₁₄O₄ and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl 7,8-dioxooctanoate.

Molecular Properties

• Compound Name: Methyl 7,8-dioxooctanoate
• PubChem CID: 155039399
• Molecular Formula: C₉H₁₄O₄
• Molecular Weight: 186.21 g/mol
• Exact Mass: 186.09
• IUPAC Name: methyl 7,8-dioxooctanoate
• SMILES: COC(=O)CCCCCC(=O)C=O
• InChI: InChI=1S/C9H14O4/c1-13-9(12)6-4-2-3-5-8(11)7-10/h7H,2-6H2,1H3
• InChIKey: CZHXMFGUAWVKJP-UHFFFAOYSA-N
• XLogP: 0.88
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	186.21
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl 7,8-dioxooctanoate?

The IUPAC name of Methyl 7,8-dioxooctanoate (CID 155039399) is methyl 7,8-dioxooctanoate.

What is the SMILES notation for Methyl 7,8-dioxooctanoate?

The canonical SMILES for Methyl 7,8-dioxooctanoate is COC(=O)CCCCCC(=O)C=O.

What is the InChIKey of Methyl 7,8-dioxooctanoate?

The InChIKey is CZHXMFGUAWVKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-13-9(12)6-4-2-3-5-8(11)7-10/h7H,2-6H2,1H3.

What are the key properties of Methyl 7,8-dioxooctanoate?

Methyl 7,8-dioxooctanoate has a molecular weight of 186.21 g/mol, XLogP of 0.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 7,8-dioxooctanoate is sourced from PubChem (CID 155039399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155039399 — identifiers, structure, computed properties (public domain)

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