6-(pent-1-yn-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C₁₃H₁₇NO₃ — CID 106223888

About 6-(pent-1-yn-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

6-(pent-1-yn-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 106223888) has the molecular formula C₁₃H₁₇NO₃ and a molecular weight of 235.28 g/mol. Its IUPAC name is 6-(pent-1-yn-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 6-(pent-1-yn-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 106223888
• Molecular Formula: C₁₃H₁₇NO₃
• Molecular Weight: 235.28 g/mol
• Exact Mass: 235.12
• IUPAC Name: 6-(pent-1-yn-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
• SMILES: C#CC(CC)NC(=O)C1CC=CCC1C(=O)O
• InChI: InChI=1S/C13H17NO3/c1-3-9(4-2)14-12(15)10-7-5-6-8-11(10)13(16)17/h1,5-6,9-11H,4,7-8H2,2H3,(H,14,15)(H,16,17)
• InChIKey: GZGFBLLAFXRUPB-UHFFFAOYSA-N
• XLogP: 1.18
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	235.28
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(pent-1-yn-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 6-(pent-1-yn-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 106223888) is 6-(pent-1-yn-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for 6-(pent-1-yn-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 6-(pent-1-yn-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is C#CC(CC)NC(=O)C1CC=CCC1C(=O)O.

What is the InChIKey of 6-(pent-1-yn-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?

The InChIKey is GZGFBLLAFXRUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-9(4-2)14-12(15)10-7-5-6-8-11(10)13(16)17/h1,5-6,9-11H,4,7-8H2,2H3,(H,14,15)(H,16,17).

What are the key properties of 6-(pent-1-yn-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?

6-(pent-1-yn-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 235.28 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(pent-1-yn-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 106223888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 106223888 — identifiers, structure, computed properties (public domain)

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