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

C72H128O6 — CID 165303478

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

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] heptatriacontanoate (PubChem CID 165303478) has the molecular formula C72H128O6 and a molecular weight of 1089.81 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] heptatriacontanoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] heptatriacontanoate
• PubChem CID: 165303478
• Molecular Formula: C72H128O6
• Molecular Weight: 1089.81 g/mol
• Exact Mass: 1088.97
• IUPAC Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] heptatriacontanoate
• 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)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C72H128O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-48-50-53-56-59-62-65-71(74)77-68-69(78-72(75)66-63-60-57-54-51-47-24-21-18-15-12-9-6-3)67-76-70(73)64-61-58-55-52-49-46-23-20-17-14-11-8-5-2/h9,11-12,14,18,20-21,23,47,51,57,60,69H,4-8,10,13,15-17,19,22,24-46,48-50,52-56,58-59,61-68H2,1-3H3/b12-9-,14-11-,21-18-,23-20-,51-47-,60-57-
• InChIKey: UMZXEKMJMZVKCS-YFEHEBLLSA-N
• XLogP: 23.28
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 62
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1089.81
LogP ≤ 5	23.28
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] heptatriacontanoate?

The IUPAC name of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] heptatriacontanoate (CID 165303478) is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] heptatriacontanoate.

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] heptatriacontanoate?

The canonical SMILES for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] heptatriacontanoate 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)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

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] heptatriacontanoate?

The InChIKey is UMZXEKMJMZVKCS-YFEHEBLLSA-N. The full InChI is InChI=1S/C72H128O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-48-50-53-56-59-62-65-71(74)77-68-69(78-72(75)66-63-60-57-54-51-47-24-21-18-15-12-9-6-3)67-76-70(73)64-61-58-55-52-49-46-23-20-17-14-11-8-5-2/h9,11-12,14,18,20-21,23,47,51,57,60,69H,4-8,10,13,15-17,19,22,24-46,48-50,52-56,58-59,61-68H2,1-3H3/b12-9-,14-11-,21-18-,23-20-,51-47-,60-57-.

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] heptatriacontanoate?

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] heptatriacontanoate has a molecular weight of 1089.81 g/mol, XLogP of 23.28, 62 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] heptatriacontanoate is sourced from PubChem (CID 165303478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).