[3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

C51H80O6 — CID 138122931

About [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

[3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 138122931) has the molecular formula C51H80O6 and a molecular weight of 789.20 g/mol. Its IUPAC name is [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• PubChem CID: 138122931
• Molecular Formula: C51H80O6
• Molecular Weight: 789.20 g/mol
• Exact Mass: 788.60
• IUPAC Name: [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCCC/C=C\C/C=C\CC)OC(=O)CC/C=C\C/C=C\CCCCCCCC
• InChI: InChI=1S/C51H80O6/c1-4-7-10-13-16-19-21-23-24-25-26-28-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-27-22-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,23-24,26-28,30-32,35-36,39,48H,4-6,8,11,13-15,17,20-22,25,29,33-34,37-38,40-47H2,1-3H3/b10-7-,12-9-,19-16-,24-23-,28-26-,30-27-,31-18-,35-32-,39-36-
• InChIKey: AWGROWKUDMXBAU-ZHJLWJLHSA-N
• XLogP: 14.41
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.20
LogP ≤ 5	14.41
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-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The IUPAC name of [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (CID 138122931) is [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

What is the SMILES notation for [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The canonical SMILES for [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCCC/C=C\C/C=C\CC)OC(=O)CC/C=C\C/C=C\CCCCCCCC.

What is the InChIKey of [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The InChIKey is AWGROWKUDMXBAU-ZHJLWJLHSA-N. The full InChI is InChI=1S/C51H80O6/c1-4-7-10-13-16-19-21-23-24-25-26-28-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-27-22-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,23-24,26-28,30-32,35-36,39,48H,4-6,8,11,13-15,17,20-22,25,29,33-34,37-38,40-47H2,1-3H3/b10-7-,12-9-,19-16-,24-23-,28-26-,30-27-,31-18-,35-32-,39-36-.

What are the key properties of [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

[3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 789.20 g/mol, XLogP of 14.41, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 138122931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).