[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] hexatriacontanoate

C71H124O6 — CID 165260368

About [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] hexatriacontanoate

[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] hexatriacontanoate (PubChem CID 165260368) has the molecular formula C71H124O6 and a molecular weight of 1073.77 g/mol. Its IUPAC name is [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] hexatriacontanoate.

Molecular Properties

• Compound Name: [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] hexatriacontanoate
• PubChem CID: 165260368
• Molecular Formula: C71H124O6
• Molecular Weight: 1073.77 g/mol
• Exact Mass: 1072.94
• IUPAC Name: [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] hexatriacontanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C71H124O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-47-49-52-55-58-61-64-70(73)76-67-68(77-71(74)65-62-59-56-53-50-46-24-21-18-15-12-9-6-3)66-75-69(72)63-60-57-54-51-48-45-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,45-46,48,50,56,59,68H,4-7,10,13-16,19,22-44,47,49,51-55,57-58,60-67H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,48-45-,50-46-,59-56-
• InChIKey: NEUKVHVQVFNGFI-QBGKIMOVSA-N
• XLogP: 22.66
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 60
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1073.77
LogP ≤ 5	22.66
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 [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] hexatriacontanoate?

The IUPAC name of [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] hexatriacontanoate (CID 165260368) is [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] hexatriacontanoate.

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

The canonical SMILES for [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] hexatriacontanoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] hexatriacontanoate?

The InChIKey is NEUKVHVQVFNGFI-QBGKIMOVSA-N. The full InChI is InChI=1S/C71H124O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-47-49-52-55-58-61-64-70(73)76-67-68(77-71(74)65-62-59-56-53-50-46-24-21-18-15-12-9-6-3)66-75-69(72)63-60-57-54-51-48-45-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,45-46,48,50,56,59,68H,4-7,10,13-16,19,22-44,47,49,51-55,57-58,60-67H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,48-45-,50-46-,59-56-.

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

[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] hexatriacontanoate has a molecular weight of 1073.77 g/mol, XLogP of 22.66, 60 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] hexatriacontanoate is sourced from PubChem (CID 165260368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).