[2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate

C56H82O6 — CID 138130179

About [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate

[2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate (PubChem CID 138130179) has the molecular formula C56H82O6 and a molecular weight of 851.27 g/mol. Its IUPAC name is [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate.

Molecular Properties

• Compound Name: [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate
• PubChem CID: 138130179
• Molecular Formula: C56H82O6
• Molecular Weight: 851.27 g/mol
• Exact Mass: 850.61
• IUPAC Name: [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OC(COC(=O)CCCCC/C=C\C=C/C=C\C=C/CC)COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CCCCC
• InChI: InChI=1S/C56H82O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-32-34-37-40-43-46-49-55(58)61-52-53(62-56(59)50-47-44-41-38-35-31-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-30-23-20-17-14-11-8-5-2/h8-9,11-12,14-31,33,35,38,41,53H,4-7,10,13,32,34,36-37,39-40,42-52H2,1-3H3/b11-8-,12-9-,17-14-,18-15-,19-16-,23-20-,24-21-,25-22-,27-26-,29-28-,33-30-,35-31-,41-38-
• InChIKey: BSXYXFNYYPYLQV-DCMIXQBSSA-N
• XLogP: 15.47
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.27
LogP ≤ 5	15.47
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 [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The IUPAC name of [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate (CID 138130179) is [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate.

What is the SMILES notation for [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The canonical SMILES for [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate is CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OC(COC(=O)CCCCC/C=C\C=C/C=C\C=C/CC)COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CCCCC.

What is the InChIKey of [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The InChIKey is BSXYXFNYYPYLQV-DCMIXQBSSA-N. The full InChI is InChI=1S/C56H82O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-32-34-37-40-43-46-49-55(58)61-52-53(62-56(59)50-47-44-41-38-35-31-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-30-23-20-17-14-11-8-5-2/h8-9,11-12,14-31,33,35,38,41,53H,4-7,10,13,32,34,36-37,39-40,42-52H2,1-3H3/b11-8-,12-9-,17-14-,18-15-,19-16-,23-20-,24-21-,25-22-,27-26-,29-28-,33-30-,35-31-,41-38-.

What are the key properties of [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

[2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate has a molecular weight of 851.27 g/mol, XLogP of 15.47, 39 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate is sourced from PubChem (CID 138130179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).