6-methoxycyclohex-5-ene-1,2,4-trione

C₇H₆O₄ — CID 123691379

About 6-methoxycyclohex-5-ene-1,2,4-trione

6-methoxycyclohex-5-ene-1,2,4-trione (PubChem CID 123691379) has the molecular formula C₇H₆O₄ and a molecular weight of 154.12 g/mol. Its IUPAC name is 6-methoxycyclohex-5-ene-1,2,4-trione.

Molecular Properties

• Compound Name: 6-methoxycyclohex-5-ene-1,2,4-trione
• PubChem CID: 123691379
• Molecular Formula: C₇H₆O₄
• Molecular Weight: 154.12 g/mol
• Exact Mass: 154.03
• IUPAC Name: 6-methoxycyclohex-5-ene-1,2,4-trione
• SMILES: COC1=CC(=O)CC(=O)C1=O
• InChI: InChI=1S/C7H6O4/c1-11-6-3-4(8)2-5(9)7(6)10/h3H,2H2,1H3
• InChIKey: SBIVSCQUMHOFDD-UHFFFAOYSA-N
• XLogP: -0.37
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	154.12
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-methoxycyclohex-5-ene-1,2,4-trione?

The IUPAC name of 6-methoxycyclohex-5-ene-1,2,4-trione (CID 123691379) is 6-methoxycyclohex-5-ene-1,2,4-trione.

What is the SMILES notation for 6-methoxycyclohex-5-ene-1,2,4-trione?

The canonical SMILES for 6-methoxycyclohex-5-ene-1,2,4-trione is COC1=CC(=O)CC(=O)C1=O.

What is the InChIKey of 6-methoxycyclohex-5-ene-1,2,4-trione?

The InChIKey is SBIVSCQUMHOFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4/c1-11-6-3-4(8)2-5(9)7(6)10/h3H,2H2,1H3.

What are the key properties of 6-methoxycyclohex-5-ene-1,2,4-trione?

6-methoxycyclohex-5-ene-1,2,4-trione has a molecular weight of 154.12 g/mol, XLogP of -0.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxycyclohex-5-ene-1,2,4-trione is sourced from PubChem (CID 123691379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123691379 — identifiers, structure, computed properties (public domain)

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