Octabenzone

C₂₁H₂₆O₃ — CID 15797

About Octabenzone

Octabenzone (PubChem CID 15797) has the molecular formula C₂₁H₂₆O₃ and a molecular weight of 326.44 g/mol. Its IUPAC name is (2-hydroxy-4-octoxyphenyl)-phenylmethanone.

Molecular Properties

• Compound Name: Octabenzone
• PubChem CID: 15797
• Molecular Formula: C₂₁H₂₆O₃
• Molecular Weight: 326.44 g/mol
• Exact Mass: 326.19
• IUPAC Name: (2-hydroxy-4-octoxyphenyl)-phenylmethanone
• SMILES: CCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1
• InChI: InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3
• InChIKey: QUAMTGJKVDWJEQ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	326.44
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Octabenzone?

The IUPAC name of Octabenzone (CID 15797) is (2-hydroxy-4-octoxyphenyl)-phenylmethanone.

What is the SMILES notation for Octabenzone?

The canonical SMILES for Octabenzone is CCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1.

What is the InChIKey of Octabenzone?

The InChIKey is QUAMTGJKVDWJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3.

What are the key properties of Octabenzone?

Octabenzone has a molecular weight of 326.44 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Octabenzone is sourced from PubChem (CID 15797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 15797 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3392 — approved-drug record (CC BY-SA 4.0)

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