2,6-dichloro-4-hexyl-4-hydroxycyclohexa-2,5-dien-1-one

C₁₂H₁₆Cl₂O₂ — CID 101182051

About 2,6-dichloro-4-hexyl-4-hydroxycyclohexa-2,5-dien-1-one

2,6-dichloro-4-hexyl-4-hydroxycyclohexa-2,5-dien-1-one (PubChem CID 101182051) has the molecular formula C₁₂H₁₆Cl₂O₂ and a molecular weight of 263.16 g/mol. Its IUPAC name is 2,6-dichloro-4-hexyl-4-hydroxycyclohexa-2,5-dien-1-one.

Molecular Properties

• Compound Name: 2,6-dichloro-4-hexyl-4-hydroxycyclohexa-2,5-dien-1-one
• PubChem CID: 101182051
• Molecular Formula: C₁₂H₁₆Cl₂O₂
• Molecular Weight: 263.16 g/mol
• Exact Mass: 262.05
• IUPAC Name: 2,6-dichloro-4-hexyl-4-hydroxycyclohexa-2,5-dien-1-one
• SMILES: CCCCCCC1(O)C=C(Cl)C(=O)C(Cl)=C1
• InChI: InChI=1S/C12H16Cl2O2/c1-2-3-4-5-6-12(16)7-9(13)11(15)10(14)8-12/h7-8,16H,2-6H2,1H3
• InChIKey: OUTQCMRLJBJZEI-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	263.16
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-hexyl-4-hydroxycyclohexa-2,5-dien-1-one?

The IUPAC name of 2,6-dichloro-4-hexyl-4-hydroxycyclohexa-2,5-dien-1-one (CID 101182051) is 2,6-dichloro-4-hexyl-4-hydroxycyclohexa-2,5-dien-1-one.

What is the SMILES notation for 2,6-dichloro-4-hexyl-4-hydroxycyclohexa-2,5-dien-1-one?

The canonical SMILES for 2,6-dichloro-4-hexyl-4-hydroxycyclohexa-2,5-dien-1-one is CCCCCCC1(O)C=C(Cl)C(=O)C(Cl)=C1.

What is the InChIKey of 2,6-dichloro-4-hexyl-4-hydroxycyclohexa-2,5-dien-1-one?

The InChIKey is OUTQCMRLJBJZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2O2/c1-2-3-4-5-6-12(16)7-9(13)11(15)10(14)8-12/h7-8,16H,2-6H2,1H3.

What are the key properties of 2,6-dichloro-4-hexyl-4-hydroxycyclohexa-2,5-dien-1-one?

2,6-dichloro-4-hexyl-4-hydroxycyclohexa-2,5-dien-1-one has a molecular weight of 263.16 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-4-hexyl-4-hydroxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 101182051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 101182051 — identifiers, structure, computed properties (public domain)

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