3-acetamido-2-(3-decanoyloxy-2-dec-1-en-2-ylperoxy-1-fluoropropyl)-4-methanimidoyl-3,4-dihydro-2H-pyran-6-carboxylic acid

C32H53FN2O8 — CID 23380435

About 3-acetamido-2-(3-decanoyloxy-2-dec-1-en-2-ylperoxy-1-fluoropropyl)-4-methanimidoyl-3,4-dihydro-2H-pyran-6-carboxylic acid

3-acetamido-2-(3-decanoyloxy-2-dec-1-en-2-ylperoxy-1-fluoropropyl)-4-methanimidoyl-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 23380435) has the molecular formula C32H53FN2O8 and a molecular weight of 612.78 g/mol. Its IUPAC name is 3-acetamido-2-(3-decanoyloxy-2-dec-1-en-2-ylperoxy-1-fluoropropyl)-4-methanimidoyl-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-acetamido-2-(3-decanoyloxy-2-dec-1-en-2-ylperoxy-1-fluoropropyl)-4-methanimidoyl-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 23380435
• Molecular Formula: C32H53FN2O8
• Molecular Weight: 612.78 g/mol
• Exact Mass: 612.38
• IUPAC Name: 3-acetamido-2-(3-decanoyloxy-2-dec-1-en-2-ylperoxy-1-fluoropropyl)-4-methanimidoyl-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: [H]/N=C/C1C=C(C(=O)O)OC(C(F)C(COC(=O)CCCCCCCCC)OOC(=C)CCCCCCCC)C1NC(C)=O
• InChI: InChI=1S/C32H53FN2O8/c1-5-7-9-11-13-15-17-19-28(37)40-22-27(43-42-23(3)18-16-14-12-10-8-6-2)29(33)31-30(35-24(4)36)25(21-34)20-26(41-31)32(38)39/h20-21,25,27,29-31,34H,3,5-19,22H2,1-2,4H3,(H,35,36)(H,38,39)/b34-21+
• InChIKey: PTEMTAAYCAMYKX-KEIPNQJHSA-N
• XLogP: 6.73
• TPSA: 144.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.78
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-2-(3-decanoyloxy-2-dec-1-en-2-ylperoxy-1-fluoropropyl)-4-methanimidoyl-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of 3-acetamido-2-(3-decanoyloxy-2-dec-1-en-2-ylperoxy-1-fluoropropyl)-4-methanimidoyl-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 23380435) is 3-acetamido-2-(3-decanoyloxy-2-dec-1-en-2-ylperoxy-1-fluoropropyl)-4-methanimidoyl-3,4-dihydro-2H-pyran-6-carboxylic acid.

What is the SMILES notation for 3-acetamido-2-(3-decanoyloxy-2-dec-1-en-2-ylperoxy-1-fluoropropyl)-4-methanimidoyl-3,4-dihydro-2H-pyran-6-carboxylic acid?

The canonical SMILES for 3-acetamido-2-(3-decanoyloxy-2-dec-1-en-2-ylperoxy-1-fluoropropyl)-4-methanimidoyl-3,4-dihydro-2H-pyran-6-carboxylic acid is [H]/N=C/C1C=C(C(=O)O)OC(C(F)C(COC(=O)CCCCCCCCC)OOC(=C)CCCCCCCC)C1NC(C)=O.

What is the InChIKey of 3-acetamido-2-(3-decanoyloxy-2-dec-1-en-2-ylperoxy-1-fluoropropyl)-4-methanimidoyl-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is PTEMTAAYCAMYKX-KEIPNQJHSA-N. The full InChI is InChI=1S/C32H53FN2O8/c1-5-7-9-11-13-15-17-19-28(37)40-22-27(43-42-23(3)18-16-14-12-10-8-6-2)29(33)31-30(35-24(4)36)25(21-34)20-26(41-31)32(38)39/h20-21,25,27,29-31,34H,3,5-19,22H2,1-2,4H3,(H,35,36)(H,38,39)/b34-21+.

What are the key properties of 3-acetamido-2-(3-decanoyloxy-2-dec-1-en-2-ylperoxy-1-fluoropropyl)-4-methanimidoyl-3,4-dihydro-2H-pyran-6-carboxylic acid?

3-acetamido-2-(3-decanoyloxy-2-dec-1-en-2-ylperoxy-1-fluoropropyl)-4-methanimidoyl-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 612.78 g/mol, XLogP of 6.73, 25 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetamido-2-(3-decanoyloxy-2-dec-1-en-2-ylperoxy-1-fluoropropyl)-4-methanimidoyl-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 23380435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).