6-[2-[(Z)-hexacos-15-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C53H94O11 — CID 138309874

About 6-[2-[(Z)-hexacos-15-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[2-[(Z)-hexacos-15-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 138309874) has the molecular formula C53H94O11 and a molecular weight of 907.32 g/mol. Its IUPAC name is 6-[2-[(Z)-hexacos-15-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[(Z)-hexacos-15-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 138309874
• Molecular Formula: C53H94O11
• Molecular Weight: 907.32 g/mol
• Exact Mass: 906.68
• IUPAC Name: 6-[2-[(Z)-hexacos-15-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C53H94O11/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-47(55)63-45(44-62-53-50(58)48(56)49(57)51(64-53)52(59)60)43-61-46(54)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h12,14,18,20-21,27,45,48-51,53,56-58H,3-11,13,15-17,19,22-26,28-44H2,1-2H3,(H,59,60)/b14-12-,21-20-,27-18-
• InChIKey: YXZKIPUBVWJBGN-CQEBEOLISA-N
• XLogP: 12.32
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 44
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.32
LogP ≤ 5	12.32
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-[2-[(Z)-hexacos-15-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[2-[(Z)-hexacos-15-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 138309874) is 6-[2-[(Z)-hexacos-15-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[2-[(Z)-hexacos-15-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[2-[(Z)-hexacos-15-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of 6-[2-[(Z)-hexacos-15-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is YXZKIPUBVWJBGN-CQEBEOLISA-N. The full InChI is InChI=1S/C53H94O11/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-47(55)63-45(44-62-53-50(58)48(56)49(57)51(64-53)52(59)60)43-61-46(54)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h12,14,18,20-21,27,45,48-51,53,56-58H,3-11,13,15-17,19,22-26,28-44H2,1-2H3,(H,59,60)/b14-12-,21-20-,27-18-.

What are the key properties of 6-[2-[(Z)-hexacos-15-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[2-[(Z)-hexacos-15-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 907.32 g/mol, XLogP of 12.32, 44 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(Z)-hexacos-15-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 138309874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).