[4-methyl-2-(octadec-9-enoylamino)pentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate

C36H66N2O6 — CID 67795704

About [4-methyl-2-(octadec-9-enoylamino)pentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate

[4-methyl-2-(octadec-9-enoylamino)pentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (PubChem CID 67795704) has the molecular formula C36H66N2O6 and a molecular weight of 622.93 g/mol. Its IUPAC name is [4-methyl-2-(octadec-9-enoylamino)pentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: [4-methyl-2-(octadec-9-enoylamino)pentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
• PubChem CID: 67795704
• Molecular Formula: C36H66N2O6
• Molecular Weight: 622.93 g/mol
• Exact Mass: 622.49
• IUPAC Name: [4-methyl-2-(octadec-9-enoylamino)pentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
• SMILES: CCCCCCCCC=CCCCCCCCC(=O)NC(COC(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C)CC(C)C
• InChI: InChI=1S/C36H66N2O6/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31(39)38-30(26-29(2)3)27-42-32(40)24-25-37-34(41)33-35(4,5)28-43-36(6,7)44-33/h15-16,29-30,33H,8-14,17-28H2,1-7H3,(H,37,41)(H,38,39)
• InChIKey: STDKXFCSLFBLNU-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.93
LogP ≤ 5	7.78
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 [4-methyl-2-(octadec-9-enoylamino)pentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?

The IUPAC name of [4-methyl-2-(octadec-9-enoylamino)pentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (CID 67795704) is [4-methyl-2-(octadec-9-enoylamino)pentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.

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

The canonical SMILES for [4-methyl-2-(octadec-9-enoylamino)pentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is CCCCCCCCC=CCCCCCCCC(=O)NC(COC(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C)CC(C)C.

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

The InChIKey is STDKXFCSLFBLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H66N2O6/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31(39)38-30(26-29(2)3)27-42-32(40)24-25-37-34(41)33-35(4,5)28-43-36(6,7)44-33/h15-16,29-30,33H,8-14,17-28H2,1-7H3,(H,37,41)(H,38,39).

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

[4-methyl-2-(octadec-9-enoylamino)pentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate has a molecular weight of 622.93 g/mol, XLogP of 7.78, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-methyl-2-(octadec-9-enoylamino)pentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is sourced from PubChem (CID 67795704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).