[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate

C49H72O6 — CID 138126290

About [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate (PubChem CID 138126290) has the molecular formula C49H72O6 and a molecular weight of 757.11 g/mol. Its IUPAC name is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate.

Molecular Properties

• Compound Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate
• PubChem CID: 138126290
• Molecular Formula: C49H72O6
• Molecular Weight: 757.11 g/mol
• Exact Mass: 756.53
• IUPAC Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C/C=C\CCCCCC(=O)OCC(COC(=O)C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCC/C=C\C=C/CCCC
• InChI: InChI=1S/C49H72O6/c1-4-7-10-13-16-19-21-22-23-24-25-26-28-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-18-15-12-9-6-3)55-49(52)43-40-37-34-31-27-20-17-14-11-8-5-2/h7,9-10,12-14,16-29,35,38,46H,4-6,8,11,15,30-34,36-37,39-45H2,1-3H3/b10-7-,12-9-,16-13-,17-14-,21-19-,23-22-,25-24+,27-20-,28-26-,29-18-,38-35-
• InChIKey: BGSAWEOXQXMMNL-WWQUYCCKSA-N
• XLogP: 13.18
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 34
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.11
LogP ≤ 5	13.18
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 [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate?

The IUPAC name of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate (CID 138126290) is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate.

What is the SMILES notation for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate?

The canonical SMILES for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate is CC/C=C\C=C/C=C\C=C/C=C/C=C\CCCCCC(=O)OCC(COC(=O)C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCC/C=C\C=C/CCCC.

What is the InChIKey of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate?

The InChIKey is BGSAWEOXQXMMNL-WWQUYCCKSA-N. The full InChI is InChI=1S/C49H72O6/c1-4-7-10-13-16-19-21-22-23-24-25-26-28-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-18-15-12-9-6-3)55-49(52)43-40-37-34-31-27-20-17-14-11-8-5-2/h7,9-10,12-14,16-29,35,38,46H,4-6,8,11,15,30-34,36-37,39-45H2,1-3H3/b10-7-,12-9-,16-13-,17-14-,21-19-,23-22-,25-24+,27-20-,28-26-,29-18-,38-35-.

What are the key properties of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate?

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate has a molecular weight of 757.11 g/mol, XLogP of 13.18, 34 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate is sourced from PubChem (CID 138126290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).