[2-[(Z)-heptadec-7-enoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate

C58H102O6 — CID 138151751

About [2-[(Z)-heptadec-7-enoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate

[2-[(Z)-heptadec-7-enoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate (PubChem CID 138151751) has the molecular formula C58H102O6 and a molecular weight of 895.45 g/mol. Its IUPAC name is [2-[(Z)-heptadec-7-enoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate.

Molecular Properties

• Compound Name: [2-[(Z)-heptadec-7-enoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate
• PubChem CID: 138151751
• Molecular Formula: C58H102O6
• Molecular Weight: 895.45 g/mol
• Exact Mass: 894.77
• IUPAC Name: [2-[(Z)-heptadec-7-enoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCC/C=C\CCCCCCCC)OC(=O)CCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C58H102O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-34-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-33-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27,32-33,35,37,55H,4-6,8-9,11-15,17-18,20-24,26,28-31,34,36,38-54H2,1-3H3/b10-7-,19-16-,27-25-,35-32-,37-33-
• InChIKey: FHCIJUKHXSNROT-PDZSVIOGSA-N
• XLogP: 18.04
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 49
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.45
LogP ≤ 5	18.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-heptadec-7-enoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

The IUPAC name of [2-[(Z)-heptadec-7-enoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate (CID 138151751) is [2-[(Z)-heptadec-7-enoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate.

What is the SMILES notation for [2-[(Z)-heptadec-7-enoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

The canonical SMILES for [2-[(Z)-heptadec-7-enoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCC/C=C\CCCCCCCC)OC(=O)CCCCC/C=C\CCCCCCCCC.

What is the InChIKey of [2-[(Z)-heptadec-7-enoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

The InChIKey is FHCIJUKHXSNROT-PDZSVIOGSA-N. The full InChI is InChI=1S/C58H102O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-34-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-33-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27,32-33,35,37,55H,4-6,8-9,11-15,17-18,20-24,26,28-31,34,36,38-54H2,1-3H3/b10-7-,19-16-,27-25-,35-32-,37-33-.

What are the key properties of [2-[(Z)-heptadec-7-enoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

[2-[(Z)-heptadec-7-enoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate has a molecular weight of 895.45 g/mol, XLogP of 18.04, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-heptadec-7-enoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate is sourced from PubChem (CID 138151751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).