Methyl 5-formyl-2,4-dihydroxy-3-methoxybenzoate

C₁₀H₁₀O₆ — CID 121215585

About Methyl 5-formyl-2,4-dihydroxy-3-methoxybenzoate

Methyl 5-formyl-2,4-dihydroxy-3-methoxybenzoate (PubChem CID 121215585) has the molecular formula C₁₀H₁₀O₆ and a molecular weight of 226.18 g/mol. Its IUPAC name is methyl 5-formyl-2,4-dihydroxy-3-methoxybenzoate.

Molecular Properties

• Compound Name: Methyl 5-formyl-2,4-dihydroxy-3-methoxybenzoate
• PubChem CID: 121215585
• Molecular Formula: C₁₀H₁₀O₆
• Molecular Weight: 226.18 g/mol
• Exact Mass: 226.05
• IUPAC Name: methyl 5-formyl-2,4-dihydroxy-3-methoxybenzoate
• SMILES: COC(=O)c1cc(C=O)c(O)c(OC)c1O
• InChI: InChI=1S/C10H10O6/c1-15-9-7(12)5(4-11)3-6(8(9)13)10(14)16-2/h3-4,12-13H,1-2H3
• InChIKey: RZUISUDEVZRUKM-UHFFFAOYSA-N
• XLogP: 0.71
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	226.18
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl 5-formyl-2,4-dihydroxy-3-methoxybenzoate?

The IUPAC name of Methyl 5-formyl-2,4-dihydroxy-3-methoxybenzoate (CID 121215585) is methyl 5-formyl-2,4-dihydroxy-3-methoxybenzoate.

What is the SMILES notation for Methyl 5-formyl-2,4-dihydroxy-3-methoxybenzoate?

The canonical SMILES for Methyl 5-formyl-2,4-dihydroxy-3-methoxybenzoate is COC(=O)c1cc(C=O)c(O)c(OC)c1O.

What is the InChIKey of Methyl 5-formyl-2,4-dihydroxy-3-methoxybenzoate?

The InChIKey is RZUISUDEVZRUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O6/c1-15-9-7(12)5(4-11)3-6(8(9)13)10(14)16-2/h3-4,12-13H,1-2H3.

What are the key properties of Methyl 5-formyl-2,4-dihydroxy-3-methoxybenzoate?

Methyl 5-formyl-2,4-dihydroxy-3-methoxybenzoate has a molecular weight of 226.18 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 5-formyl-2,4-dihydroxy-3-methoxybenzoate is sourced from PubChem (CID 121215585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121215585 — identifiers, structure, computed properties (public domain)

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