Protocatechualdehyde

C₇H₆O₃ — CID 8768

About Protocatechualdehyde

Protocatechualdehyde (PubChem CID 8768) has the molecular formula C₇H₆O₃ and a molecular weight of 138.12 g/mol. Its IUPAC name is 3,4-dihydroxybenzaldehyde.

Molecular Properties

• Compound Name: Protocatechualdehyde
• PubChem CID: 8768
• Molecular Formula: C₇H₆O₃
• Molecular Weight: 138.12 g/mol
• Exact Mass: 138.03
• IUPAC Name: 3,4-dihydroxybenzaldehyde
• SMILES: O=Cc1ccc(O)c(O)c1
• InChI: InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
• InChIKey: IBGBGRVKPALMCQ-UHFFFAOYSA-N
• XLogP: 0.91
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 10
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	138.12
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Protocatechualdehyde?

The IUPAC name of Protocatechualdehyde (CID 8768) is 3,4-dihydroxybenzaldehyde.

What is the SMILES notation for Protocatechualdehyde?

The canonical SMILES for Protocatechualdehyde is O=Cc1ccc(O)c(O)c1.

What is the InChIKey of Protocatechualdehyde?

The InChIKey is IBGBGRVKPALMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H.

What are the key properties of Protocatechualdehyde?

Protocatechualdehyde has a molecular weight of 138.12 g/mol, XLogP of 0.91, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Protocatechualdehyde is sourced from PubChem (CID 8768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 8768 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 4612 — approved-drug record (CC BY-SA 4.0)

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