[2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate

C61H96O6 — CID 138174514

About [2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate

[2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate (PubChem CID 138174514) has the molecular formula C61H96O6 and a molecular weight of 925.43 g/mol. Its IUPAC name is [2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate.

Molecular Properties

• Compound Name: [2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate
• PubChem CID: 138174514
• Molecular Formula: C61H96O6
• Molecular Weight: 925.43 g/mol
• Exact Mass: 924.72
• IUPAC Name: [2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\CCCCCCC)OC(=O)CCCCCCC/C=C\C=C/C=C\CCCCCCC
• InChI: InChI=1S/C61H96O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-32-30-28-26-23-20-17-14-11-8-5-2/h9,12,15,18,21-35,38,41,44,58H,4-8,10-11,13-14,16-17,19-20,36-37,39-40,42-43,45-57H2,1-3H3/b12-9-,18-15-,24-21-,25-22-,26-23-,29-27-,30-28-,33-31-,34-32-,38-35-,44-41-
• InChIKey: IAESHYVVJFETNR-NWADPWBLSA-N
• XLogP: 17.87
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.43
LogP ≤ 5	17.87
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

The IUPAC name of [2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate (CID 138174514) is [2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate.

What is the SMILES notation for [2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

The canonical SMILES for [2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate is CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\CCCCCCC)OC(=O)CCCCCCC/C=C\C=C/C=C\CCCCCCC.

What is the InChIKey of [2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

The InChIKey is IAESHYVVJFETNR-NWADPWBLSA-N. The full InChI is InChI=1S/C61H96O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-32-30-28-26-23-20-17-14-11-8-5-2/h9,12,15,18,21-35,38,41,44,58H,4-8,10-11,13-14,16-17,19-20,36-37,39-40,42-43,45-57H2,1-3H3/b12-9-,18-15-,24-21-,25-22-,26-23-,29-27-,30-28-,33-31-,34-32-,38-35-,44-41-.

What are the key properties of [2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

[2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate has a molecular weight of 925.43 g/mol, XLogP of 17.87, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate is sourced from PubChem (CID 138174514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).