[2-[(Z)-hexadec-7-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate

C55H86O6 — CID 138164357

About [2-[(Z)-hexadec-7-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate

[2-[(Z)-hexadec-7-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate (PubChem CID 138164357) has the molecular formula C55H86O6 and a molecular weight of 843.29 g/mol. Its IUPAC name is [2-[(Z)-hexadec-7-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate.

Molecular Properties

• Compound Name: [2-[(Z)-hexadec-7-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate
• PubChem CID: 138164357
• Molecular Formula: C55H86O6
• Molecular Weight: 843.29 g/mol
• Exact Mass: 842.64
• IUPAC Name: [2-[(Z)-hexadec-7-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-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)CCCCC/C=C\C=C/CCCC)OC(=O)CCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C55H86O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-30-23-20-17-14-11-8-5-2/h7,10,13,15-16,18-19,21-22,24-34,52H,4-6,8-9,11-12,14,17,20,23,35-51H2,1-3H3/b10-7-,16-13-,18-15-,22-19-,25-24-,27-26+,29-28-,32-21-,33-31-,34-30-
• InChIKey: GURHCFCJKOKILQ-FWIIVQMPSA-N
• XLogP: 15.75
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 41
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.29
LogP ≤ 5	15.75
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-[(Z)-hexadec-7-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate?

The IUPAC name of [2-[(Z)-hexadec-7-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate (CID 138164357) is [2-[(Z)-hexadec-7-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-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-[(Z)-hexadec-7-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate?

The canonical SMILES for [2-[(Z)-hexadec-7-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-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)CCCCC/C=C\C=C/CCCC)OC(=O)CCCCC/C=C\CCCCCCCC.

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

The InChIKey is GURHCFCJKOKILQ-FWIIVQMPSA-N. The full InChI is InChI=1S/C55H86O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-30-23-20-17-14-11-8-5-2/h7,10,13,15-16,18-19,21-22,24-34,52H,4-6,8-9,11-12,14,17,20,23,35-51H2,1-3H3/b10-7-,16-13-,18-15-,22-19-,25-24-,27-26+,29-28-,32-21-,33-31-,34-30-.

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

[2-[(Z)-hexadec-7-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate has a molecular weight of 843.29 g/mol, XLogP of 15.75, 41 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-hexadec-7-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate is sourced from PubChem (CID 138164357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).