[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-pentacosanoyloxypropyl] (Z)-octacos-17-enoate

C72H130O6 — CID 165212979

About [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-pentacosanoyloxypropyl] (Z)-octacos-17-enoate

[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-pentacosanoyloxypropyl] (Z)-octacos-17-enoate (PubChem CID 165212979) has the molecular formula C72H130O6 and a molecular weight of 1091.83 g/mol. Its IUPAC name is [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-pentacosanoyloxypropyl] (Z)-octacos-17-enoate.

Molecular Properties

• Compound Name: [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-pentacosanoyloxypropyl] (Z)-octacos-17-enoate
• PubChem CID: 165212979
• Molecular Formula: C72H130O6
• Molecular Weight: 1091.83 g/mol
• Exact Mass: 1090.99
• IUPAC Name: [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-pentacosanoyloxypropyl] (Z)-octacos-17-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C72H130O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-36-37-39-40-42-44-47-50-53-56-59-62-65-71(74)77-68-69(67-76-70(73)64-61-58-55-52-49-46-24-21-18-15-12-9-6-3)78-72(75)66-63-60-57-54-51-48-45-43-41-38-34-32-30-28-26-23-20-17-14-11-8-5-2/h9,12,18,21,29,31,46,49,55,58,69H,4-8,10-11,13-17,19-20,22-28,30,32-45,47-48,50-54,56-57,59-68H2,1-3H3/b12-9-,21-18-,31-29-,49-46-,58-55-
• InChIKey: FYPABCVIEDJWKA-XZZYBCFISA-N
• XLogP: 23.50
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 63
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1091.83
LogP ≤ 5	23.50
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-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-pentacosanoyloxypropyl] (Z)-octacos-17-enoate?

The IUPAC name of [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-pentacosanoyloxypropyl] (Z)-octacos-17-enoate (CID 165212979) is [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-pentacosanoyloxypropyl] (Z)-octacos-17-enoate.

What is the SMILES notation for [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-pentacosanoyloxypropyl] (Z)-octacos-17-enoate?

The canonical SMILES for [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-pentacosanoyloxypropyl] (Z)-octacos-17-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-pentacosanoyloxypropyl] (Z)-octacos-17-enoate?

The InChIKey is FYPABCVIEDJWKA-XZZYBCFISA-N. The full InChI is InChI=1S/C72H130O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-36-37-39-40-42-44-47-50-53-56-59-62-65-71(74)77-68-69(67-76-70(73)64-61-58-55-52-49-46-24-21-18-15-12-9-6-3)78-72(75)66-63-60-57-54-51-48-45-43-41-38-34-32-30-28-26-23-20-17-14-11-8-5-2/h9,12,18,21,29,31,46,49,55,58,69H,4-8,10-11,13-17,19-20,22-28,30,32-45,47-48,50-54,56-57,59-68H2,1-3H3/b12-9-,21-18-,31-29-,49-46-,58-55-.

What are the key properties of [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-pentacosanoyloxypropyl] (Z)-octacos-17-enoate?

[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-pentacosanoyloxypropyl] (Z)-octacos-17-enoate has a molecular weight of 1091.83 g/mol, XLogP of 23.50, 63 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-pentacosanoyloxypropyl] (Z)-octacos-17-enoate is sourced from PubChem (CID 165212979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).