[2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate

C52H82O6 — CID 138190504

About [2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate

[2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate (PubChem CID 138190504) has the molecular formula C52H82O6 and a molecular weight of 803.22 g/mol. Its IUPAC name is [2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate.

Molecular Properties

• Compound Name: [2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate
• PubChem CID: 138190504
• Molecular Formula: C52H82O6
• Molecular Weight: 803.22 g/mol
• Exact Mass: 802.61
• IUPAC Name: [2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate
• SMILES: CC/C=C\C=C/C=C\C=C/CCCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCC/C=C\C=C/CCCCCCCCC
• InChI: InChI=1S/C52H82O6/c1-4-7-10-13-16-19-22-24-25-26-28-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-29-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-27-23-20-17-14-11-8-5-2/h8-9,11-12,14,17-18,20-21,23,25-28,30-32,35,49H,4-7,10,13,15-16,19,22,24,29,33-34,36-48H2,1-3H3/b11-8-,12-9-,17-14-,21-18-,23-20-,26-25-,30-28-,31-27-,35-32-
• InChIKey: JXSSSIMQVNKIHX-HPMAPJDTSA-N
• XLogP: 14.80
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.22
LogP ≤ 5	14.80
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate?

The IUPAC name of [2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate (CID 138190504) is [2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate.

What is the SMILES notation for [2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate?

The canonical SMILES for [2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate is CC/C=C\C=C/C=C\C=C/CCCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCC/C=C\C=C/CCCCCCCCC.

What is the InChIKey of [2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate?

The InChIKey is JXSSSIMQVNKIHX-HPMAPJDTSA-N. The full InChI is InChI=1S/C52H82O6/c1-4-7-10-13-16-19-22-24-25-26-28-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-29-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-27-23-20-17-14-11-8-5-2/h8-9,11-12,14,17-18,20-21,23,25-28,30-32,35,49H,4-7,10,13,15-16,19,22,24,29,33-34,36-48H2,1-3H3/b11-8-,12-9-,17-14-,21-18-,23-20-,26-25-,30-28-,31-27-,35-32-.

What are the key properties of [2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate?

[2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate has a molecular weight of 803.22 g/mol, XLogP of 14.80, 39 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate is sourced from PubChem (CID 138190504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).