[3-[1,3-bis[3-(2-methoxyethoxy)propanoyloxy]propan-2-yloxy]-2-tetradecanoyloxypropyl] tetradecanoate

C46H86O13 — CID 176836513

About [3-[1,3-bis[3-(2-methoxyethoxy)propanoyloxy]propan-2-yloxy]-2-tetradecanoyloxypropyl] tetradecanoate

[3-[1,3-bis[3-(2-methoxyethoxy)propanoyloxy]propan-2-yloxy]-2-tetradecanoyloxypropyl] tetradecanoate (PubChem CID 176836513) has the molecular formula C46H86O13 and a molecular weight of 847.18 g/mol. Its IUPAC name is [3-[1,3-bis[3-(2-methoxyethoxy)propanoyloxy]propan-2-yloxy]-2-tetradecanoyloxypropyl] tetradecanoate.

Molecular Properties

• Compound Name: [3-[1,3-bis[3-(2-methoxyethoxy)propanoyloxy]propan-2-yloxy]-2-tetradecanoyloxypropyl] tetradecanoate
• PubChem CID: 176836513
• Molecular Formula: C46H86O13
• Molecular Weight: 847.18 g/mol
• Exact Mass: 846.61
• IUPAC Name: [3-[1,3-bis[3-(2-methoxyethoxy)propanoyloxy]propan-2-yloxy]-2-tetradecanoyloxypropyl] tetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)OCC(COC(COC(=O)CCOCCOC)COC(=O)CCOCCOC)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C46H86O13/c1-5-7-9-11-13-15-17-19-21-23-25-27-43(47)58-40-42(59-46(50)28-26-24-22-20-18-16-14-12-10-8-6-2)39-55-41(37-56-44(48)29-31-53-35-33-51-3)38-57-45(49)30-32-54-36-34-52-4/h41-42H,5-40H2,1-4H3
• InChIKey: UYGTYVVNUFGJGT-UHFFFAOYSA-N
• XLogP: 9.42
• TPSA: 151.35 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 46
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.18
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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 [3-[1,3-bis[3-(2-methoxyethoxy)propanoyloxy]propan-2-yloxy]-2-tetradecanoyloxypropyl] tetradecanoate?

The IUPAC name of [3-[1,3-bis[3-(2-methoxyethoxy)propanoyloxy]propan-2-yloxy]-2-tetradecanoyloxypropyl] tetradecanoate (CID 176836513) is [3-[1,3-bis[3-(2-methoxyethoxy)propanoyloxy]propan-2-yloxy]-2-tetradecanoyloxypropyl] tetradecanoate.

What is the SMILES notation for [3-[1,3-bis[3-(2-methoxyethoxy)propanoyloxy]propan-2-yloxy]-2-tetradecanoyloxypropyl] tetradecanoate?

The canonical SMILES for [3-[1,3-bis[3-(2-methoxyethoxy)propanoyloxy]propan-2-yloxy]-2-tetradecanoyloxypropyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OCC(COC(COC(=O)CCOCCOC)COC(=O)CCOCCOC)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [3-[1,3-bis[3-(2-methoxyethoxy)propanoyloxy]propan-2-yloxy]-2-tetradecanoyloxypropyl] tetradecanoate?

The InChIKey is UYGTYVVNUFGJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H86O13/c1-5-7-9-11-13-15-17-19-21-23-25-27-43(47)58-40-42(59-46(50)28-26-24-22-20-18-16-14-12-10-8-6-2)39-55-41(37-56-44(48)29-31-53-35-33-51-3)38-57-45(49)30-32-54-36-34-52-4/h41-42H,5-40H2,1-4H3.

What are the key properties of [3-[1,3-bis[3-(2-methoxyethoxy)propanoyloxy]propan-2-yloxy]-2-tetradecanoyloxypropyl] tetradecanoate?

[3-[1,3-bis[3-(2-methoxyethoxy)propanoyloxy]propan-2-yloxy]-2-tetradecanoyloxypropyl] tetradecanoate has a molecular weight of 847.18 g/mol, XLogP of 9.42, 46 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1,3-bis[3-(2-methoxyethoxy)propanoyloxy]propan-2-yloxy]-2-tetradecanoyloxypropyl] tetradecanoate is sourced from PubChem (CID 176836513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).