Idebenone

C₁₉H₃₀O₅ — CID 3686

About Idebenone

Idebenone (PubChem CID 3686) has the molecular formula C₁₉H₃₀O₅ and a molecular weight of 338.44 g/mol. Its IUPAC name is 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

• Compound Name: Idebenone
• PubChem CID: 3686
• Molecular Formula: C₁₉H₃₀O₅
• Molecular Weight: 338.44 g/mol
• Exact Mass: 338.21
• IUPAC Name: 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
• SMILES: COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O
• InChI: InChI=1S/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20H,4-13H2,1-3H3
• InChIKey: JGPMMRGNQUBGND-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.44
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Idebenone?

The IUPAC name of Idebenone (CID 3686) is 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

What is the SMILES notation for Idebenone?

The canonical SMILES for Idebenone is COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O.

What is the InChIKey of Idebenone?

The InChIKey is JGPMMRGNQUBGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20H,4-13H2,1-3H3.

What are the key properties of Idebenone?

Idebenone has a molecular weight of 338.44 g/mol, XLogP of 3.46, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Idebenone is sourced from PubChem (CID 3686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3686 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1416 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.