[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] pentatriacontanoate

C70H124O6 — CID 165328485

About [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] pentatriacontanoate

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] pentatriacontanoate (PubChem CID 165328485) has the molecular formula C70H124O6 and a molecular weight of 1061.76 g/mol. Its IUPAC name is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] pentatriacontanoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] pentatriacontanoate
• PubChem CID: 165328485
• Molecular Formula: C70H124O6
• Molecular Weight: 1061.76 g/mol
• Exact Mass: 1060.94
• IUPAC Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] pentatriacontanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C70H124O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-46-48-51-54-57-60-63-69(72)75-66-67(76-70(73)64-61-58-55-52-49-45-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-23-20-17-14-11-8-5-2/h9,11-12,14,18,20-21,23,45,49,55,58,67H,4-8,10,13,15-17,19,22,24-44,46-48,50-54,56-57,59-66H2,1-3H3/b12-9-,14-11-,21-18-,23-20-,49-45-,58-55-
• InChIKey: YIWXXRYIFQQACX-HUPZXZAISA-N
• XLogP: 22.50
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 60
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1061.76
LogP ≤ 5	22.50
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-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] pentatriacontanoate?

The IUPAC name of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] pentatriacontanoate (CID 165328485) is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] pentatriacontanoate.

What is the SMILES notation for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] pentatriacontanoate?

The canonical SMILES for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] pentatriacontanoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] pentatriacontanoate?

The InChIKey is YIWXXRYIFQQACX-HUPZXZAISA-N. The full InChI is InChI=1S/C70H124O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-46-48-51-54-57-60-63-69(72)75-66-67(76-70(73)64-61-58-55-52-49-45-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-23-20-17-14-11-8-5-2/h9,11-12,14,18,20-21,23,45,49,55,58,67H,4-8,10,13,15-17,19,22,24-44,46-48,50-54,56-57,59-66H2,1-3H3/b12-9-,14-11-,21-18-,23-20-,49-45-,58-55-.

What are the key properties of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] pentatriacontanoate?

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] pentatriacontanoate has a molecular weight of 1061.76 g/mol, XLogP of 22.50, 60 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-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] pentatriacontanoate is sourced from PubChem (CID 165328485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).