N-butyl-3,7-dimethylocta-2,4,6-trien-1-imine

C₁₄H₂₃N — CID 72660193

About N-butyl-3,7-dimethylocta-2,4,6-trien-1-imine

N-butyl-3,7-dimethylocta-2,4,6-trien-1-imine (PubChem CID 72660193) has the molecular formula C₁₄H₂₃N and a molecular weight of 205.34 g/mol. Its IUPAC name is N-butyl-3,7-dimethylocta-2,4,6-trien-1-imine.

Molecular Properties

• Compound Name: N-butyl-3,7-dimethylocta-2,4,6-trien-1-imine
• PubChem CID: 72660193
• Molecular Formula: C₁₄H₂₃N
• Molecular Weight: 205.34 g/mol
• Exact Mass: 205.18
• IUPAC Name: N-butyl-3,7-dimethylocta-2,4,6-trien-1-imine
• SMILES: CCCC/N=C/C=C(C)C=CC=C(C)C
• InChI: InChI=1S/C14H23N/c1-5-6-11-15-12-10-14(4)9-7-8-13(2)3/h7-10,12H,5-6,11H2,1-4H3/b9-7?,14-10?,15-12+
• InChIKey: VOSKZTNWWLTLNR-FXHAVWNBSA-N
• XLogP: 4.33
• TPSA: 12.36 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	205.34
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butyl-3,7-dimethylocta-2,4,6-trien-1-imine?

The IUPAC name of N-butyl-3,7-dimethylocta-2,4,6-trien-1-imine (CID 72660193) is N-butyl-3,7-dimethylocta-2,4,6-trien-1-imine.

What is the SMILES notation for N-butyl-3,7-dimethylocta-2,4,6-trien-1-imine?

The canonical SMILES for N-butyl-3,7-dimethylocta-2,4,6-trien-1-imine is CCCC/N=C/C=C(C)C=CC=C(C)C.

What is the InChIKey of N-butyl-3,7-dimethylocta-2,4,6-trien-1-imine?

The InChIKey is VOSKZTNWWLTLNR-FXHAVWNBSA-N. The full InChI is InChI=1S/C14H23N/c1-5-6-11-15-12-10-14(4)9-7-8-13(2)3/h7-10,12H,5-6,11H2,1-4H3/b9-7?,14-10?,15-12+.

What are the key properties of N-butyl-3,7-dimethylocta-2,4,6-trien-1-imine?

N-butyl-3,7-dimethylocta-2,4,6-trien-1-imine has a molecular weight of 205.34 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-3,7-dimethylocta-2,4,6-trien-1-imine is sourced from PubChem (CID 72660193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 72660193 — identifiers, structure, computed properties (public domain)

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