O-Vanillin

C₈H₈O₃ — CID 8991

About O-Vanillin

O-Vanillin (PubChem CID 8991) has the molecular formula C₈H₈O₃ and a molecular weight of 152.15 g/mol. Its IUPAC name is 2-hydroxy-3-methoxybenzaldehyde.

Molecular Properties

• Compound Name: O-Vanillin
• PubChem CID: 8991
• Molecular Formula: C₈H₈O₃
• Molecular Weight: 152.15 g/mol
• Exact Mass: 152.05
• IUPAC Name: 2-hydroxy-3-methoxybenzaldehyde
• SMILES: COc1cccc(C=O)c1O
• InChI: InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-9)8(7)10/h2-5,10H,1H3
• InChIKey: JJVNINGBHGBWJH-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	152.15
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of O-Vanillin?

The IUPAC name of O-Vanillin (CID 8991) is 2-hydroxy-3-methoxybenzaldehyde.

What is the SMILES notation for O-Vanillin?

The canonical SMILES for O-Vanillin is COc1cccc(C=O)c1O.

What is the InChIKey of O-Vanillin?

The InChIKey is JJVNINGBHGBWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-9)8(7)10/h2-5,10H,1H3.

What are the key properties of O-Vanillin?

O-Vanillin has a molecular weight of 152.15 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for O-Vanillin is sourced from PubChem (CID 8991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 8991 — identifiers, structure, computed properties (public domain)

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