[2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate

C56H86O6 — CID 138209303

About [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate

[2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate (PubChem CID 138209303) has the molecular formula C56H86O6 and a molecular weight of 855.30 g/mol. Its IUPAC name is [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate.

Molecular Properties

• Compound Name: [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate
• PubChem CID: 138209303
• Molecular Formula: C56H86O6
• Molecular Weight: 855.30 g/mol
• Exact Mass: 854.64
• IUPAC Name: [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C/C=C\C=C/CCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CC)OC(=O)CC/C=C\C/C=C\CCCCCCCC
• InChI: InChI=1S/C56H86O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-31-23-20-17-14-11-8-5-2/h7,9-10,12-13,16,18-19,21-22,25-32,34-35,41,44,53H,4-6,8,11,14-15,17,20,23-24,33,36-40,42-43,45-52H2,1-3H3/b10-7-,12-9-,16-13-,21-18-,22-19-,26-25-,28-27+,30-29-,34-32-,35-31-,44-41-
• InChIKey: MECOEFCQCHSMJO-BLMWZVPKSA-N
• XLogP: 15.91
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 41
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.30
LogP ≤ 5	15.91
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate?

The IUPAC name of [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate (CID 138209303) is [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate.

What is the SMILES notation for [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate?

The canonical SMILES for [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate is CC/C=C\C=C/C=C\C=C/C=C/C=C\C=C/CCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CC)OC(=O)CC/C=C\C/C=C\CCCCCCCC.

What is the InChIKey of [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate?

The InChIKey is MECOEFCQCHSMJO-BLMWZVPKSA-N. The full InChI is InChI=1S/C56H86O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-31-23-20-17-14-11-8-5-2/h7,9-10,12-13,16,18-19,21-22,25-32,34-35,41,44,53H,4-6,8,11,14-15,17,20,23-24,33,36-40,42-43,45-52H2,1-3H3/b10-7-,12-9-,16-13-,21-18-,22-19-,26-25-,28-27+,30-29-,34-32-,35-31-,44-41-.

What are the key properties of [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate?

[2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate has a molecular weight of 855.30 g/mol, XLogP of 15.91, 41 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate is sourced from PubChem (CID 138209303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).