4-chloro-N-(4-cyclohex-2-en-1-yl-2-methyl-1-oxobutan-2-yl)-2-methoxybutanamide

C₁₆H₂₆ClNO₃ — CID 143139714

About 4-chloro-N-(4-cyclohex-2-en-1-yl-2-methyl-1-oxobutan-2-yl)-2-methoxybutanamide

4-chloro-N-(4-cyclohex-2-en-1-yl-2-methyl-1-oxobutan-2-yl)-2-methoxybutanamide (PubChem CID 143139714) has the molecular formula C₁₆H₂₆ClNO₃ and a molecular weight of 315.84 g/mol. Its IUPAC name is 4-chloro-N-(4-cyclohex-2-en-1-yl-2-methyl-1-oxobutan-2-yl)-2-methoxybutanamide.

Molecular Properties

• Compound Name: 4-chloro-N-(4-cyclohex-2-en-1-yl-2-methyl-1-oxobutan-2-yl)-2-methoxybutanamide
• PubChem CID: 143139714
• Molecular Formula: C₁₆H₂₆ClNO₃
• Molecular Weight: 315.84 g/mol
• Exact Mass: 315.16
• IUPAC Name: 4-chloro-N-(4-cyclohex-2-en-1-yl-2-methyl-1-oxobutan-2-yl)-2-methoxybutanamide
• SMILES: COC(CCCl)C(=O)NC(C)(C=O)CCC1C=CCCC1
• InChI: InChI=1S/C16H26ClNO3/c1-16(12-19,10-8-13-6-4-3-5-7-13)18-15(20)14(21-2)9-11-17/h4,6,12-14H,3,5,7-11H2,1-2H3,(H,18,20)
• InChIKey: HYSNWHBZFCRFCI-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	315.84
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-cyclohex-2-en-1-yl-2-methyl-1-oxobutan-2-yl)-2-methoxybutanamide?

The IUPAC name of 4-chloro-N-(4-cyclohex-2-en-1-yl-2-methyl-1-oxobutan-2-yl)-2-methoxybutanamide (CID 143139714) is 4-chloro-N-(4-cyclohex-2-en-1-yl-2-methyl-1-oxobutan-2-yl)-2-methoxybutanamide.

What is the SMILES notation for 4-chloro-N-(4-cyclohex-2-en-1-yl-2-methyl-1-oxobutan-2-yl)-2-methoxybutanamide?

The canonical SMILES for 4-chloro-N-(4-cyclohex-2-en-1-yl-2-methyl-1-oxobutan-2-yl)-2-methoxybutanamide is COC(CCCl)C(=O)NC(C)(C=O)CCC1C=CCCC1.

What is the InChIKey of 4-chloro-N-(4-cyclohex-2-en-1-yl-2-methyl-1-oxobutan-2-yl)-2-methoxybutanamide?

The InChIKey is HYSNWHBZFCRFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO3/c1-16(12-19,10-8-13-6-4-3-5-7-13)18-15(20)14(21-2)9-11-17/h4,6,12-14H,3,5,7-11H2,1-2H3,(H,18,20).

What are the key properties of 4-chloro-N-(4-cyclohex-2-en-1-yl-2-methyl-1-oxobutan-2-yl)-2-methoxybutanamide?

4-chloro-N-(4-cyclohex-2-en-1-yl-2-methyl-1-oxobutan-2-yl)-2-methoxybutanamide has a molecular weight of 315.84 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-(4-cyclohex-2-en-1-yl-2-methyl-1-oxobutan-2-yl)-2-methoxybutanamide is sourced from PubChem (CID 143139714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143139714 — identifiers, structure, computed properties (public domain)

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