[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-nonadecanoyloxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-8,11,14,17,20,23,26,29,32,35-decaenoate

C76H120O6 — CID 165215057

About [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-nonadecanoyloxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-8,11,14,17,20,23,26,29,32,35-decaenoate

[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-nonadecanoyloxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-8,11,14,17,20,23,26,29,32,35-decaenoate (PubChem CID 165215057) has the molecular formula C76H120O6 and a molecular weight of 1129.79 g/mol. Its IUPAC name is [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-nonadecanoyloxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-8,11,14,17,20,23,26,29,32,35-decaenoate.

Molecular Properties

• Compound Name: [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-nonadecanoyloxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-8,11,14,17,20,23,26,29,32,35-decaenoate
• PubChem CID: 165215057
• Molecular Formula: C76H120O6
• Molecular Weight: 1129.79 g/mol
• Exact Mass: 1128.91
• IUPAC Name: [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-nonadecanoyloxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-8,11,14,17,20,23,26,29,32,35-decaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C76H120O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-49-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-50-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-48-28-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27,30-31,33-34,36-37,39-40,42-43,45-46,49-51,53,59,62,73H,4-6,8,11,13-15,17,20,22-24,26,28-29,32,35,38,41,44,47-48,52,54-58,60-61,63-72H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,27-25-,31-30-,34-33-,37-36-,40-39-,43-42-,46-45-,51-49-,53-50-,62-59-
• InChIKey: GHBJNCOWTLGFAA-LFSWQESVSA-N
• XLogP: 23.05
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 58
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1129.79
LogP ≤ 5	23.05
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-nonadecanoyloxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-8,11,14,17,20,23,26,29,32,35-decaenoate?

The IUPAC name of [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-nonadecanoyloxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-8,11,14,17,20,23,26,29,32,35-decaenoate (CID 165215057) is [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-nonadecanoyloxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-8,11,14,17,20,23,26,29,32,35-decaenoate.

What is the SMILES notation for [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-nonadecanoyloxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-8,11,14,17,20,23,26,29,32,35-decaenoate?

The canonical SMILES for [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-nonadecanoyloxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-8,11,14,17,20,23,26,29,32,35-decaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-nonadecanoyloxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-8,11,14,17,20,23,26,29,32,35-decaenoate?

The InChIKey is GHBJNCOWTLGFAA-LFSWQESVSA-N. The full InChI is InChI=1S/C76H120O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-49-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-50-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-48-28-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27,30-31,33-34,36-37,39-40,42-43,45-46,49-51,53,59,62,73H,4-6,8,11,13-15,17,20,22-24,26,28-29,32,35,38,41,44,47-48,52,54-58,60-61,63-72H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,27-25-,31-30-,34-33-,37-36-,40-39-,43-42-,46-45-,51-49-,53-50-,62-59-.

What are the key properties of [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-nonadecanoyloxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-8,11,14,17,20,23,26,29,32,35-decaenoate?

[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-nonadecanoyloxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-8,11,14,17,20,23,26,29,32,35-decaenoate has a molecular weight of 1129.79 g/mol, XLogP of 23.05, 58 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-nonadecanoyloxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-8,11,14,17,20,23,26,29,32,35-decaenoate is sourced from PubChem (CID 165215057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).