6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-henicosanoyloxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C52H94O11 — CID 138246473

About 6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-henicosanoyloxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-henicosanoyloxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 138246473) has the molecular formula C52H94O11 and a molecular weight of 895.31 g/mol. Its IUPAC name is 6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-henicosanoyloxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-henicosanoyloxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 138246473
• Molecular Formula: C52H94O11
• Molecular Weight: 895.31 g/mol
• Exact Mass: 894.68
• IUPAC Name: 6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-henicosanoyloxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H94O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-45(53)60-42-44(43-61-52-49(57)47(55)48(56)50(63-52)51(58)59)62-46(54)41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,44,47-50,52,55-57H,3-10,12,14-16,18,20-43H2,1-2H3,(H,58,59)/b13-11-,19-17-
• InChIKey: QPUCRAJMEZUSGE-OHNCOSGTSA-N
• XLogP: 12.16
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 44
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.31
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-henicosanoyloxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-henicosanoyloxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 138246473) is 6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-henicosanoyloxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-henicosanoyloxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-henicosanoyloxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-henicosanoyloxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is QPUCRAJMEZUSGE-OHNCOSGTSA-N. The full InChI is InChI=1S/C52H94O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-45(53)60-42-44(43-61-52-49(57)47(55)48(56)50(63-52)51(58)59)62-46(54)41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,44,47-50,52,55-57H,3-10,12,14-16,18,20-43H2,1-2H3,(H,58,59)/b13-11-,19-17-.

What are the key properties of 6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-henicosanoyloxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-henicosanoyloxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 895.31 g/mol, XLogP of 12.16, 44 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-henicosanoyloxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 138246473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).