Hexylresorcinol

C₁₂H₁₈O₂ — CID 3610

About Hexylresorcinol

Hexylresorcinol (PubChem CID 3610) has the molecular formula C₁₂H₁₈O₂ and a molecular weight of 194.27 g/mol. Its IUPAC name is 4-hexylbenzene-1,3-diol.

Molecular Properties

• Compound Name: Hexylresorcinol
• PubChem CID: 3610
• Molecular Formula: C₁₂H₁₈O₂
• Molecular Weight: 194.27 g/mol
• Exact Mass: 194.13
• IUPAC Name: 4-hexylbenzene-1,3-diol
• SMILES: CCCCCCc1ccc(O)cc1O
• InChI: InChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3
• InChIKey: WFJIVOKAWHGMBH-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	194.27
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Hexylresorcinol?

The IUPAC name of Hexylresorcinol (CID 3610) is 4-hexylbenzene-1,3-diol.

What is the SMILES notation for Hexylresorcinol?

The canonical SMILES for Hexylresorcinol is CCCCCCc1ccc(O)cc1O.

What is the InChIKey of Hexylresorcinol?

The InChIKey is WFJIVOKAWHGMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3.

What are the key properties of Hexylresorcinol?

Hexylresorcinol has a molecular weight of 194.27 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Hexylresorcinol is sourced from PubChem (CID 3610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3610 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1374 — approved-drug record (CC BY-SA 4.0)

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