[3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate

C50H76O6 — CID 138213699

About [3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate

[3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate (PubChem CID 138213699) has the molecular formula C50H76O6 and a molecular weight of 773.15 g/mol. Its IUPAC name is [3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate.

Molecular Properties

• Compound Name: [3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate
• PubChem CID: 138213699
• Molecular Formula: C50H76O6
• Molecular Weight: 773.15 g/mol
• Exact Mass: 772.56
• IUPAC Name: [3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CCCCC/C=C\C=C/CCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C50H76O6/c1-4-7-10-13-16-19-22-23-24-25-26-29-31-34-37-40-43-49(52)55-46-47(56-50(53)44-41-38-35-32-28-21-18-15-12-9-6-3)45-54-48(51)42-39-36-33-30-27-20-17-14-11-8-5-2/h7,9-10,12,14,16-21,23-24,26-27,29,32,34-35,37,47H,4-6,8,11,13,15,22,25,28,30-31,33,36,38-46H2,1-3H3/b10-7-,12-9-,17-14-,19-16-,21-18-,24-23-,27-20-,29-26-,35-32-,37-34-
• InChIKey: MRQIKXXPFVTQJL-BHCQIBQZSA-N
• XLogP: 13.80
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.15
LogP ≤ 5	13.80
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 [3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate?

The IUPAC name of [3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate (CID 138213699) is [3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate.

What is the SMILES notation for [3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate?

The canonical SMILES for [3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CCCCC/C=C\C=C/CCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate?

The InChIKey is MRQIKXXPFVTQJL-BHCQIBQZSA-N. The full InChI is InChI=1S/C50H76O6/c1-4-7-10-13-16-19-22-23-24-25-26-29-31-34-37-40-43-49(52)55-46-47(56-50(53)44-41-38-35-32-28-21-18-15-12-9-6-3)45-54-48(51)42-39-36-33-30-27-20-17-14-11-8-5-2/h7,9-10,12,14,16-21,23-24,26-27,29,32,34-35,37,47H,4-6,8,11,13,15,22,25,28,30-31,33,36,38-46H2,1-3H3/b10-7-,12-9-,17-14-,19-16-,21-18-,24-23-,27-20-,29-26-,35-32-,37-34-.

What are the key properties of [3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate?

[3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate has a molecular weight of 773.15 g/mol, XLogP of 13.80, 36 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate is sourced from PubChem (CID 138213699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).