[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (20Z,23Z,26Z,29Z)-dotriaconta-20,23,26,29-tetraenoate

C70H122O6 — CID 165289191

About [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (20Z,23Z,26Z,29Z)-dotriaconta-20,23,26,29-tetraenoate

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (20Z,23Z,26Z,29Z)-dotriaconta-20,23,26,29-tetraenoate (PubChem CID 165289191) has the molecular formula C70H122O6 and a molecular weight of 1059.74 g/mol. Its IUPAC name is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (20Z,23Z,26Z,29Z)-dotriaconta-20,23,26,29-tetraenoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (20Z,23Z,26Z,29Z)-dotriaconta-20,23,26,29-tetraenoate
• PubChem CID: 165289191
• Molecular Formula: C70H122O6
• Molecular Weight: 1059.74 g/mol
• Exact Mass: 1058.92
• IUPAC Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (20Z,23Z,26Z,29Z)-dotriaconta-20,23,26,29-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)OC(=O)CCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C70H122O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-47-44-24-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-46-42-28-26-23-20-17-14-11-8-5-2/h7,10,12,15-16,19,21,24-25,27-28,30-31,42,67H,4-6,8-9,11,13-14,17-18,20,22-23,26,29,32-41,43-66H2,1-3H3/b10-7-,15-12-,19-16-,24-21-,27-25-,31-30-,42-28-
• InChIKey: ROVINCBMITVMHU-SFKSIUDTSA-N
• XLogP: 22.27
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 59
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1059.74
LogP ≤ 5	22.27
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)-nonadec-9-enoyl]oxypropyl] (20Z,23Z,26Z,29Z)-dotriaconta-20,23,26,29-tetraenoate?

The IUPAC name of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (20Z,23Z,26Z,29Z)-dotriaconta-20,23,26,29-tetraenoate (CID 165289191) is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (20Z,23Z,26Z,29Z)-dotriaconta-20,23,26,29-tetraenoate.

What is the SMILES notation for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (20Z,23Z,26Z,29Z)-dotriaconta-20,23,26,29-tetraenoate?

The canonical SMILES for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (20Z,23Z,26Z,29Z)-dotriaconta-20,23,26,29-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)OC(=O)CCCCCCC/C=C\CCCCCCCCC.

What is the InChIKey of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (20Z,23Z,26Z,29Z)-dotriaconta-20,23,26,29-tetraenoate?

The InChIKey is ROVINCBMITVMHU-SFKSIUDTSA-N. The full InChI is InChI=1S/C70H122O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-47-44-24-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-46-42-28-26-23-20-17-14-11-8-5-2/h7,10,12,15-16,19,21,24-25,27-28,30-31,42,67H,4-6,8-9,11,13-14,17-18,20,22-23,26,29,32-41,43-66H2,1-3H3/b10-7-,15-12-,19-16-,24-21-,27-25-,31-30-,42-28-.

What are the key properties of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (20Z,23Z,26Z,29Z)-dotriaconta-20,23,26,29-tetraenoate?

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (20Z,23Z,26Z,29Z)-dotriaconta-20,23,26,29-tetraenoate has a molecular weight of 1059.74 g/mol, XLogP of 22.27, 59 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)-nonadec-9-enoyl]oxypropyl] (20Z,23Z,26Z,29Z)-dotriaconta-20,23,26,29-tetraenoate is sourced from PubChem (CID 165289191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).