[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate

C71H110O6 — CID 165294664

About [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate (PubChem CID 165294664) has the molecular formula C71H110O6 and a molecular weight of 1059.65 g/mol. Its IUPAC name is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate
• PubChem CID: 165294664
• Molecular Formula: C71H110O6
• Molecular Weight: 1059.65 g/mol
• Exact Mass: 1058.83
• IUPAC Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C71H110O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-38-39-40-42-43-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-44-41-28-26-23-20-17-14-11-8-5-2/h7-8,10-12,15-17,19-21,24-28,30-31,33-34,36-37,39-40,44,47,53,56,68H,4-6,9,13-14,18,22-23,29,32,35,38,41-43,45-46,48-52,54-55,57-67H2,1-3H3/b10-7-,11-8-,15-12-,19-16-,20-17-,24-21-,27-25-,28-26-,31-30-,34-33-,37-36-,40-39-,47-44-,56-53-
• InChIKey: SKIDOBPWACNNFH-XUHXLOMISA-N
• XLogP: 21.09
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 53
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1059.65
LogP ≤ 5	21.09
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-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate?

The IUPAC name of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate (CID 165294664) is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate.

What is the SMILES notation for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate?

The canonical SMILES for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate?

The InChIKey is SKIDOBPWACNNFH-XUHXLOMISA-N. The full InChI is InChI=1S/C71H110O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-38-39-40-42-43-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-44-41-28-26-23-20-17-14-11-8-5-2/h7-8,10-12,15-17,19-21,24-28,30-31,33-34,36-37,39-40,44,47,53,56,68H,4-6,9,13-14,18,22-23,29,32,35,38,41-43,45-46,48-52,54-55,57-67H2,1-3H3/b10-7-,11-8-,15-12-,19-16-,20-17-,24-21-,27-25-,28-26-,31-30-,34-33-,37-36-,40-39-,47-44-,56-53-.

What are the key properties of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate?

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate has a molecular weight of 1059.65 g/mol, XLogP of 21.09, 53 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate is sourced from PubChem (CID 165294664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).