[2-hexadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate

C52H86O6 — CID 138276473

About [2-hexadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate

[2-hexadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate (PubChem CID 138276473) has the molecular formula C52H86O6 and a molecular weight of 807.25 g/mol. Its IUPAC name is [2-hexadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate.

Molecular Properties

• Compound Name: [2-hexadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate
• PubChem CID: 138276473
• Molecular Formula: C52H86O6
• Molecular Weight: 807.25 g/mol
• Exact Mass: 806.64
• IUPAC Name: [2-hexadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-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)CCCCC/C=C\C=C/CCCC)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H86O6/c1-4-7-10-13-16-19-22-24-25-26-28-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-29-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-27-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,21,24-25,28-30,36,39,49H,4-6,8-9,11-14,17,20,22-23,26-27,31-35,37-38,40-48H2,1-3H3/b10-7-,18-15-,19-16-,25-24-,29-21-,30-28-,39-36-
• InChIKey: UYDYMCYYFROIQL-MJUBDIQKSA-N
• XLogP: 15.25
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 41
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.25
LogP ≤ 5	15.25
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 [2-hexadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate?

The IUPAC name of [2-hexadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate (CID 138276473) is [2-hexadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate.

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

The canonical SMILES for [2-hexadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-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)CCCCC/C=C\C=C/CCCC)OC(=O)CCCCCCCCCCCCCCC.

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

The InChIKey is UYDYMCYYFROIQL-MJUBDIQKSA-N. The full InChI is InChI=1S/C52H86O6/c1-4-7-10-13-16-19-22-24-25-26-28-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-29-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-27-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,21,24-25,28-30,36,39,49H,4-6,8-9,11-14,17,20,22-23,26-27,31-35,37-38,40-48H2,1-3H3/b10-7-,18-15-,19-16-,25-24-,29-21-,30-28-,39-36-.

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

[2-hexadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate has a molecular weight of 807.25 g/mol, XLogP of 15.25, 41 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hexadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate is sourced from PubChem (CID 138276473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).