6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C57H102O11 — CID 138158973

About 6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 138158973) has the molecular formula C57H102O11 and a molecular weight of 963.43 g/mol. Its IUPAC name is 6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 138158973
• Molecular Formula: C57H102O11
• Molecular Weight: 963.43 g/mol
• Exact Mass: 962.74
• IUPAC Name: 6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-hexacos-15-enoyl]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)CCCCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C57H102O11/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-46-51(59)67-49(48-66-57-54(62)52(60)53(61)55(68-57)56(63)64)47-65-50(58)45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20-21,23,49,52-55,57,60-62H,3-11,13,15-17,19,22,24-48H2,1-2H3,(H,63,64)/b14-12-,20-18-,23-21-
• InChIKey: GDWNBBGZFWTPQK-YMIYSKNRSA-N
• XLogP: 13.88
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 48
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.43
LogP ≤ 5	13.88
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-[(Z)-hexacos-15-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 138158973) is 6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-hexacos-15-enoyl]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)CCCCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of 6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is GDWNBBGZFWTPQK-YMIYSKNRSA-N. The full InChI is InChI=1S/C57H102O11/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-46-51(59)67-49(48-66-57-54(62)52(60)53(61)55(68-57)56(63)64)47-65-50(58)45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20-21,23,49,52-55,57,60-62H,3-11,13,15-17,19,22,24-48H2,1-2H3,(H,63,64)/b14-12-,20-18-,23-21-.

What are the key properties of 6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 963.43 g/mol, XLogP of 13.88, 48 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-[(Z)-hexacos-15-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 138158973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).