4-Hex-4-enyl-1-methylcyclohexene

C₁₃H₂₂ — CID 173420371

About 4-Hex-4-enyl-1-methylcyclohexene

4-Hex-4-enyl-1-methylcyclohexene (PubChem CID 173420371) has the molecular formula C₁₃H₂₂ and a molecular weight of 178.32 g/mol. Its IUPAC name is 4-hex-4-enyl-1-methylcyclohexene.

Molecular Properties

• Compound Name: 4-Hex-4-enyl-1-methylcyclohexene
• PubChem CID: 173420371
• Molecular Formula: C₁₃H₂₂
• Molecular Weight: 178.32 g/mol
• Exact Mass: 178.17
• IUPAC Name: 4-hex-4-enyl-1-methylcyclohexene
• SMILES: CC=CCCCC1CC=C(C)CC1
• InChI: InChI=1S/C13H22/c1-3-4-5-6-7-13-10-8-12(2)9-11-13/h3-4,8,13H,5-7,9-11H2,1-2H3
• InChIKey: BAKBOLMKCGVMKH-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	178.32
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-Hex-4-enyl-1-methylcyclohexene?

The IUPAC name of 4-Hex-4-enyl-1-methylcyclohexene (CID 173420371) is 4-hex-4-enyl-1-methylcyclohexene.

What is the SMILES notation for 4-Hex-4-enyl-1-methylcyclohexene?

The canonical SMILES for 4-Hex-4-enyl-1-methylcyclohexene is CC=CCCCC1CC=C(C)CC1.

What is the InChIKey of 4-Hex-4-enyl-1-methylcyclohexene?

The InChIKey is BAKBOLMKCGVMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-3-4-5-6-7-13-10-8-12(2)9-11-13/h3-4,8,13H,5-7,9-11H2,1-2H3.

What are the key properties of 4-Hex-4-enyl-1-methylcyclohexene?

4-Hex-4-enyl-1-methylcyclohexene has a molecular weight of 178.32 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 4-Hex-4-enyl-1-methylcyclohexene is sourced from PubChem (CID 173420371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 173420371 — identifiers, structure, computed properties (public domain)

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