6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C51H88O11 — CID 138132276

About 6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 138132276) has the molecular formula C51H88O11 and a molecular weight of 877.25 g/mol. Its IUPAC name is 6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 138132276
• Molecular Formula: C51H88O11
• Molecular Weight: 877.25 g/mol
• Exact Mass: 876.63
• IUPAC Name: 6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-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)CCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C51H88O11/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(52)59-41-43(42-60-51-48(56)46(54)47(55)49(62-51)50(57)58)61-45(53)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,43,46-49,51,54-56H,3-10,15-16,21-42H2,1-2H3,(H,57,58)/b13-11-,14-12-,19-17-,20-18-
• InChIKey: BZHFDLUWRWJSNV-MAZCIEHSSA-N
• XLogP: 11.32
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 41
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.25
LogP ≤ 5	11.32
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-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 138132276) is 6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-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)CCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of 6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is BZHFDLUWRWJSNV-MAZCIEHSSA-N. The full InChI is InChI=1S/C51H88O11/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(52)59-41-43(42-60-51-48(56)46(54)47(55)49(62-51)50(57)58)61-45(53)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,43,46-49,51,54-56H,3-10,15-16,21-42H2,1-2H3,(H,57,58)/b13-11-,14-12-,19-17-,20-18-.

What are the key properties of 6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 877.25 g/mol, XLogP of 11.32, 41 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-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 138132276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).