(1Z)-1-[3-[(1-ethylcyclobutyl)methyl]-5-methylcyclohex-3-en-1-ylidene]-N-methylhexan-2-imine

C₂₁H₃₅N — CID 129066551

About (1Z)-1-[3-[(1-ethylcyclobutyl)methyl]-5-methylcyclohex-3-en-1-ylidene]-N-methylhexan-2-imine

(1Z)-1-[3-[(1-ethylcyclobutyl)methyl]-5-methylcyclohex-3-en-1-ylidene]-N-methylhexan-2-imine (PubChem CID 129066551) has the molecular formula C₂₁H₃₅N and a molecular weight of 301.52 g/mol. Its IUPAC name is (1Z)-1-[3-[(1-ethylcyclobutyl)methyl]-5-methylcyclohex-3-en-1-ylidene]-N-methylhexan-2-imine.

Molecular Properties

• Compound Name: (1Z)-1-[3-[(1-ethylcyclobutyl)methyl]-5-methylcyclohex-3-en-1-ylidene]-N-methylhexan-2-imine
• PubChem CID: 129066551
• Molecular Formula: C₂₁H₃₅N
• Molecular Weight: 301.52 g/mol
• Exact Mass: 301.28
• IUPAC Name: (1Z)-1-[3-[(1-ethylcyclobutyl)methyl]-5-methylcyclohex-3-en-1-ylidene]-N-methylhexan-2-imine
• SMILES: CCCCC(/C=C1\CC(CC2(CC)CCC2)=CC(C)C1)=N\C
• InChI: InChI=1S/C21H35N/c1-5-7-9-20(22-4)15-18-12-17(3)13-19(14-18)16-21(6-2)10-8-11-21/h13,15,17H,5-12,14,16H2,1-4H3/b18-15-,22-20+
• InChIKey: XWRNJHXYOWPRGY-NHBVQQOOSA-N
• XLogP: 6.50
• TPSA: 12.36 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	301.52
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[3-[(1-ethylcyclobutyl)methyl]-5-methylcyclohex-3-en-1-ylidene]-N-methylhexan-2-imine?

The IUPAC name of (1Z)-1-[3-[(1-ethylcyclobutyl)methyl]-5-methylcyclohex-3-en-1-ylidene]-N-methylhexan-2-imine (CID 129066551) is (1Z)-1-[3-[(1-ethylcyclobutyl)methyl]-5-methylcyclohex-3-en-1-ylidene]-N-methylhexan-2-imine.

What is the SMILES notation for (1Z)-1-[3-[(1-ethylcyclobutyl)methyl]-5-methylcyclohex-3-en-1-ylidene]-N-methylhexan-2-imine?

The canonical SMILES for (1Z)-1-[3-[(1-ethylcyclobutyl)methyl]-5-methylcyclohex-3-en-1-ylidene]-N-methylhexan-2-imine is CCCCC(/C=C1\CC(CC2(CC)CCC2)=CC(C)C1)=N\C.

What is the InChIKey of (1Z)-1-[3-[(1-ethylcyclobutyl)methyl]-5-methylcyclohex-3-en-1-ylidene]-N-methylhexan-2-imine?

The InChIKey is XWRNJHXYOWPRGY-NHBVQQOOSA-N. The full InChI is InChI=1S/C21H35N/c1-5-7-9-20(22-4)15-18-12-17(3)13-19(14-18)16-21(6-2)10-8-11-21/h13,15,17H,5-12,14,16H2,1-4H3/b18-15-,22-20+.

What are the key properties of (1Z)-1-[3-[(1-ethylcyclobutyl)methyl]-5-methylcyclohex-3-en-1-ylidene]-N-methylhexan-2-imine?

(1Z)-1-[3-[(1-ethylcyclobutyl)methyl]-5-methylcyclohex-3-en-1-ylidene]-N-methylhexan-2-imine has a molecular weight of 301.52 g/mol, XLogP of 6.50, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-[(1-ethylcyclobutyl)methyl]-5-methylcyclohex-3-en-1-ylidene]-N-methylhexan-2-imine is sourced from PubChem (CID 129066551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 129066551 — identifiers, structure, computed properties (public domain)

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