[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate

C50H76O6 — CID 138283756

About [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate (PubChem CID 138283756) has the molecular formula C50H76O6 and a molecular weight of 773.15 g/mol. Its IUPAC name is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate.

Molecular Properties

• Compound Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate
• PubChem CID: 138283756
• Molecular Formula: C50H76O6
• Molecular Weight: 773.15 g/mol
• Exact Mass: 772.56
• IUPAC Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]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)C/C=C\C/C=C\C/C=C\CC)OC(=O)CC/C=C\C/C=C\CCCCCCCC
• InChI: InChI=1S/C50H76O6/c1-4-7-10-13-16-19-21-23-24-25-27-28-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-18-15-12-9-6-3)56-50(53)44-41-38-35-32-29-26-22-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,23-24,26-30,34-39,47H,4-6,8,11,13-15,17,20-22,25,31-33,40-46H2,1-3H3/b10-7-,12-9-,19-16-,24-23-,28-27-,29-26-,30-18-,37-34-,38-35-,39-36-
• InChIKey: VUPPXDKEYLGGAF-WPHHPFPHSA-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'}

Frequently Asked Questions

What is the IUPAC name of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate?

The IUPAC name of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate (CID 138283756) is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate.

What is the SMILES notation for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate?

The canonical SMILES for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]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)C/C=C\C/C=C\C/C=C\CC)OC(=O)CC/C=C\C/C=C\CCCCCCCC.

What is the InChIKey of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate?

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

What are the key properties of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate?

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]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-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate is sourced from PubChem (CID 138283756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).