[1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate

C59H94O6 — CID 138267828

About [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate

[1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate (PubChem CID 138267828) has the molecular formula C59H94O6 and a molecular weight of 899.40 g/mol. Its IUPAC name is [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate.

Molecular Properties

• Compound Name: [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate
• PubChem CID: 138267828
• Molecular Formula: C59H94O6
• Molecular Weight: 899.40 g/mol
• Exact Mass: 898.71
• IUPAC Name: [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate
• SMILES: CCC/C=C\C=C/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCC/C=C\C=C/CCCC)OC(=O)CCCCCCC/C=C\C=C/C=C\CCCCCCC
• InChI: InChI=1S/C59H94O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h10,13,15-16,18-19,21-33,36,56H,4-9,11-12,14,17,20,34-35,37-55H2,1-3H3/b13-10-,18-15-,19-16-,24-22-,25-23-,28-26-,29-27-,32-30-,33-31-,36-21-
• InChIKey: TXBHNHIPQHXKCM-YOVQYAKHSA-N
• XLogP: 17.31
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.40
LogP ≤ 5	17.31
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

The IUPAC name of [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate (CID 138267828) is [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate.

What is the SMILES notation for [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

The canonical SMILES for [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate is CCC/C=C\C=C/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCC/C=C\C=C/CCCC)OC(=O)CCCCCCC/C=C\C=C/C=C\CCCCCCC.

What is the InChIKey of [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

The InChIKey is TXBHNHIPQHXKCM-YOVQYAKHSA-N. The full InChI is InChI=1S/C59H94O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h10,13,15-16,18-19,21-33,36,56H,4-9,11-12,14,17,20,34-35,37-55H2,1-3H3/b13-10-,18-15-,19-16-,24-22-,25-23-,28-26-,29-27-,32-30-,33-31-,36-21-.

What are the key properties of [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

[1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate has a molecular weight of 899.40 g/mol, XLogP of 17.31, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate is sourced from PubChem (CID 138267828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).