[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (Z)-octacos-17-enoate

C67H110O6 — CID 165277412

About [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (Z)-octacos-17-enoate

[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (Z)-octacos-17-enoate (PubChem CID 165277412) has the molecular formula C67H110O6 and a molecular weight of 1011.61 g/mol. Its IUPAC name is [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (Z)-octacos-17-enoate.

Molecular Properties

• Compound Name: [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (Z)-octacos-17-enoate
• PubChem CID: 165277412
• Molecular Formula: C67H110O6
• Molecular Weight: 1011.61 g/mol
• Exact Mass: 1010.83
• IUPAC Name: [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (Z)-octacos-17-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C67H110O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-38-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-28-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26,28-30,40-41,43-44,49-50,52-53,64H,4-7,10,13-16,19,22-25,27,31-39,42,45-48,51,54-63H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,28-26-,30-29-,43-40-,44-41-,52-49-,53-50-
• InChIKey: PUUPPIKJZYIDOT-PDYZDXSXSA-N
• XLogP: 20.43
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 53
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.61
LogP ≤ 5	20.43
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-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (Z)-octacos-17-enoate?

The IUPAC name of [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (Z)-octacos-17-enoate (CID 165277412) is [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (Z)-octacos-17-enoate.

What is the SMILES notation for [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (Z)-octacos-17-enoate?

The canonical SMILES for [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (Z)-octacos-17-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (Z)-octacos-17-enoate?

The InChIKey is PUUPPIKJZYIDOT-PDYZDXSXSA-N. The full InChI is InChI=1S/C67H110O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-38-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-28-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26,28-30,40-41,43-44,49-50,52-53,64H,4-7,10,13-16,19,22-25,27,31-39,42,45-48,51,54-63H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,28-26-,30-29-,43-40-,44-41-,52-49-,53-50-.

What are the key properties of [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (Z)-octacos-17-enoate?

[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (Z)-octacos-17-enoate has a molecular weight of 1011.61 g/mol, XLogP of 20.43, 53 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-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (Z)-octacos-17-enoate is sourced from PubChem (CID 165277412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).