[2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate

C53H82O6 — CID 138122101

About [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate

[2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate (PubChem CID 138122101) has the molecular formula C53H82O6 and a molecular weight of 815.23 g/mol. Its IUPAC name is [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate.

Molecular Properties

• Compound Name: [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate
• PubChem CID: 138122101
• Molecular Formula: C53H82O6
• Molecular Weight: 815.23 g/mol
• Exact Mass: 814.61
• IUPAC Name: [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C/C=C\CC)COC(=O)CCCCCCCC/C=C\C=C/CCCCC
• InChI: InChI=1S/C53H82O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h8-9,11-12,14-25,28,32,35,38,50H,4-7,10,13,26-27,29-31,33-34,36-37,39-49H2,1-3H3/b11-8-,12-9-,17-14-,18-15-,19-16-,23-20-,24-21-,25-22-,32-28-,38-35-
• InChIKey: ATTUGJGVKQPMDG-DOZCWUHASA-N
• XLogP: 14.97
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.23
LogP ≤ 5	14.97
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-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate?

The IUPAC name of [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate (CID 138122101) is [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate.

What is the SMILES notation for [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate?

The canonical SMILES for [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate is CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C/C=C\CC)COC(=O)CCCCCCCC/C=C\C=C/CCCCC.

What is the InChIKey of [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate?

The InChIKey is ATTUGJGVKQPMDG-DOZCWUHASA-N. The full InChI is InChI=1S/C53H82O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h8-9,11-12,14-25,28,32,35,38,50H,4-7,10,13,26-27,29-31,33-34,36-37,39-49H2,1-3H3/b11-8-,12-9-,17-14-,18-15-,19-16-,23-20-,24-21-,25-22-,32-28-,38-35-.

What are the key properties of [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate?

[2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate has a molecular weight of 815.23 g/mol, XLogP of 14.97, 39 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate is sourced from PubChem (CID 138122101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).