[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate

C69H108O6 — CID 165324618

About [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate

[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate (PubChem CID 165324618) has the molecular formula C69H108O6 and a molecular weight of 1033.62 g/mol. Its IUPAC name is [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate.

Molecular Properties

• Compound Name: [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate
• PubChem CID: 165324618
• Molecular Formula: C69H108O6
• Molecular Weight: 1033.62 g/mol
• Exact Mass: 1032.81
• IUPAC Name: [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C69H108O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-36-37-39-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-40-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-28,31-33,35-37,40,42-43,46,66H,4-6,13-15,22-24,29-30,34,38-39,41,44-45,47-65H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,27-25-,28-26-,33-31-,35-32-,37-36-,42-40-,46-43-
• InChIKey: XTPREAAEQWAGPG-MXUQVRFHSA-N
• XLogP: 20.54
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 52
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1033.62
LogP ≤ 5	20.54
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-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate?

The IUPAC name of [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate (CID 165324618) is [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate.

What is the SMILES notation for [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate?

The canonical SMILES for [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate?

The InChIKey is XTPREAAEQWAGPG-MXUQVRFHSA-N. The full InChI is InChI=1S/C69H108O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-36-37-39-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-40-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-28,31-33,35-37,40,42-43,46,66H,4-6,13-15,22-24,29-30,34,38-39,41,44-45,47-65H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,27-25-,28-26-,33-31-,35-32-,37-36-,42-40-,46-43-.

What are the key properties of [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate?

[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate has a molecular weight of 1033.62 g/mol, XLogP of 20.54, 52 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate is sourced from PubChem (CID 165324618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).