[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate

C73H126O6 — CID 165308162

About [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate (PubChem CID 165308162) has the molecular formula C73H126O6 and a molecular weight of 1099.80 g/mol. Its IUPAC name is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate
• PubChem CID: 165308162
• Molecular Formula: C73H126O6
• Molecular Weight: 1099.80 g/mol
• Exact Mass: 1098.96
• IUPAC Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C73H126O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-43-28-26-23-20-17-14-11-8-5-2/h7,10,12,15-16,19,21,24-28,30-31,33-34,70H,4-6,8-9,11,13-14,17-18,20,22-23,29,32,35-69H2,1-3H3/b10-7-,15-12-,19-16-,24-21-,27-25-,28-26-,31-30-,34-33-
• InChIKey: VFSKYBGKIISSIW-ZZBOOLKQSA-N
• XLogP: 23.22
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 61
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1099.80
LogP ≤ 5	23.22
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 [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate?

The IUPAC name of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate (CID 165308162) is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate.

What is the SMILES notation for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate?

The canonical SMILES for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate?

The InChIKey is VFSKYBGKIISSIW-ZZBOOLKQSA-N. The full InChI is InChI=1S/C73H126O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-43-28-26-23-20-17-14-11-8-5-2/h7,10,12,15-16,19,21,24-28,30-31,33-34,70H,4-6,8-9,11,13-14,17-18,20,22-23,29,32,35-69H2,1-3H3/b10-7-,15-12-,19-16-,24-21-,27-25-,28-26-,31-30-,34-33-.

What are the key properties of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate?

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate has a molecular weight of 1099.80 g/mol, XLogP of 23.22, 61 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate is sourced from PubChem (CID 165308162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).