[2-(2-hexyldecanoyloxy)-3-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoyloxy]propyl] 2-hexyldecanoate

C47H87NO9 — CID 171758256

About [2-(2-hexyldecanoyloxy)-3-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoyloxy]propyl] 2-hexyldecanoate

[2-(2-hexyldecanoyloxy)-3-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoyloxy]propyl] 2-hexyldecanoate (PubChem CID 171758256) has the molecular formula C47H87NO9 and a molecular weight of 810.21 g/mol. Its IUPAC name is [2-(2-hexyldecanoyloxy)-3-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoyloxy]propyl] 2-hexyldecanoate.

Molecular Properties

• Compound Name: [2-(2-hexyldecanoyloxy)-3-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoyloxy]propyl] 2-hexyldecanoate
• PubChem CID: 171758256
• Molecular Formula: C47H87NO9
• Molecular Weight: 810.21 g/mol
• Exact Mass: 809.64
• IUPAC Name: [2-(2-hexyldecanoyloxy)-3-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoyloxy]propyl] 2-hexyldecanoate
• SMILES: CCCCCCCCC(CCCCCC)C(=O)OCC(COC(=O)CCNC(=O)[C@@H]1OC(C)(C)OCC1(C)C)OC(=O)C(CCCCCC)CCCCCCCC
• InChI: InChI=1S/C47H87NO9/c1-9-13-17-21-23-27-30-38(29-25-19-15-11-3)44(51)54-36-40(56-45(52)39(31-26-20-16-12-4)32-28-24-22-18-14-10-2)35-53-41(49)33-34-48-43(50)42-46(5,6)37-55-47(7,8)57-42/h38-40,42H,9-37H2,1-8H3,(H,48,50)/t38?,39?,40?,42-/m0/s1
• InChIKey: CQZCGOMXRTUHMY-JRLAMPGQSA-N
• XLogP: 11.34
• TPSA: 126.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 35
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.21
LogP ≤ 5	11.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2-hexyldecanoyloxy)-3-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoyloxy]propyl] 2-hexyldecanoate?

The IUPAC name of [2-(2-hexyldecanoyloxy)-3-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoyloxy]propyl] 2-hexyldecanoate (CID 171758256) is [2-(2-hexyldecanoyloxy)-3-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoyloxy]propyl] 2-hexyldecanoate.

What is the SMILES notation for [2-(2-hexyldecanoyloxy)-3-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoyloxy]propyl] 2-hexyldecanoate?

The canonical SMILES for [2-(2-hexyldecanoyloxy)-3-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoyloxy]propyl] 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCC(COC(=O)CCNC(=O)[C@@H]1OC(C)(C)OCC1(C)C)OC(=O)C(CCCCCC)CCCCCCCC.

What is the InChIKey of [2-(2-hexyldecanoyloxy)-3-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoyloxy]propyl] 2-hexyldecanoate?

The InChIKey is CQZCGOMXRTUHMY-JRLAMPGQSA-N. The full InChI is InChI=1S/C47H87NO9/c1-9-13-17-21-23-27-30-38(29-25-19-15-11-3)44(51)54-36-40(56-45(52)39(31-26-20-16-12-4)32-28-24-22-18-14-10-2)35-53-41(49)33-34-48-43(50)42-46(5,6)37-55-47(7,8)57-42/h38-40,42H,9-37H2,1-8H3,(H,48,50)/t38?,39?,40?,42-/m0/s1.

What are the key properties of [2-(2-hexyldecanoyloxy)-3-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoyloxy]propyl] 2-hexyldecanoate?

[2-(2-hexyldecanoyloxy)-3-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoyloxy]propyl] 2-hexyldecanoate has a molecular weight of 810.21 g/mol, XLogP of 11.34, 35 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-hexyldecanoyloxy)-3-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoyloxy]propyl] 2-hexyldecanoate is sourced from PubChem (CID 171758256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).