[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate

C64H100O6 — CID 165322923

About [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate

[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate (PubChem CID 165322923) has the molecular formula C64H100O6 and a molecular weight of 965.50 g/mol. Its IUPAC name is [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate.

Molecular Properties

• Compound Name: [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate
• PubChem CID: 165322923
• Molecular Formula: C64H100O6
• Molecular Weight: 965.50 g/mol
• Exact Mass: 964.75
• IUPAC Name: [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C64H100O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-37-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-36-28-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27-28,30-31,33-34,36-39,41,45,47-48,50,61H,4-6,8,11,13-15,17,20,22-24,26,29,32,35,40,42-44,46,49,51-60H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,27-25-,31-30-,34-33-,36-28-,39-37-,41-38-,48-45-,50-47-
• InChIKey: XMXXFKBUBLTEKM-BNCFNUBSSA-N
• XLogP: 18.81
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.50
LogP ≤ 5	18.81
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-[(Z)-nonadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate?

The IUPAC name of [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate (CID 165322923) is [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate.

What is the SMILES notation for [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate?

The canonical SMILES for [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\CCCCCCCCC.

What is the InChIKey of [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate?

The InChIKey is XMXXFKBUBLTEKM-BNCFNUBSSA-N. The full InChI is InChI=1S/C64H100O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-37-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-36-28-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27-28,30-31,33-34,36-39,41,45,47-48,50,61H,4-6,8,11,13-15,17,20,22-24,26,29,32,35,40,42-44,46,49,51-60H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,27-25-,31-30-,34-33-,36-28-,39-37-,41-38-,48-45-,50-47-.

What are the key properties of [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate?

[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate has a molecular weight of 965.50 g/mol, XLogP of 18.81, 48 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-[(Z)-nonadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate is sourced from PubChem (CID 165322923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).