2-[[(Z)-octadec-9-enoyl]amino]propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate

C33H60N2O6 — CID 139688886

About 2-[[(Z)-octadec-9-enoyl]amino]propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate

2-[[(Z)-octadec-9-enoyl]amino]propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (PubChem CID 139688886) has the molecular formula C33H60N2O6 and a molecular weight of 580.85 g/mol. Its IUPAC name is 2-[[(Z)-octadec-9-enoyl]amino]propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: 2-[[(Z)-octadec-9-enoyl]amino]propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
• PubChem CID: 139688886
• Molecular Formula: C33H60N2O6
• Molecular Weight: 580.85 g/mol
• Exact Mass: 580.45
• IUPAC Name: 2-[[(Z)-octadec-9-enoyl]amino]propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)NC(C)COC(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C
• InChI: InChI=1S/C33H60N2O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(36)35-27(2)25-39-29(37)23-24-34-31(38)30-32(3,4)26-40-33(5,6)41-30/h14-15,27,30H,7-13,16-26H2,1-6H3,(H,34,38)(H,35,36)/b15-14-
• InChIKey: QGOWKJFNXIRAAE-PFONDFGASA-N
• XLogP: 6.76
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.85
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-octadec-9-enoyl]amino]propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?

The IUPAC name of 2-[[(Z)-octadec-9-enoyl]amino]propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (CID 139688886) is 2-[[(Z)-octadec-9-enoyl]amino]propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.

What is the SMILES notation for 2-[[(Z)-octadec-9-enoyl]amino]propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?

The canonical SMILES for 2-[[(Z)-octadec-9-enoyl]amino]propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is CCCCCCCC/C=C\CCCCCCCC(=O)NC(C)COC(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C.

What is the InChIKey of 2-[[(Z)-octadec-9-enoyl]amino]propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?

The InChIKey is QGOWKJFNXIRAAE-PFONDFGASA-N. The full InChI is InChI=1S/C33H60N2O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(36)35-27(2)25-39-29(37)23-24-34-31(38)30-32(3,4)26-40-33(5,6)41-30/h14-15,27,30H,7-13,16-26H2,1-6H3,(H,34,38)(H,35,36)/b15-14-.

What are the key properties of 2-[[(Z)-octadec-9-enoyl]amino]propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?

2-[[(Z)-octadec-9-enoyl]amino]propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate has a molecular weight of 580.85 g/mol, XLogP of 6.76, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(Z)-octadec-9-enoyl]amino]propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is sourced from PubChem (CID 139688886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).