[3-dodecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C55H84O6 — CID 138212162

About [3-dodecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

[3-dodecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 138212162) has the molecular formula C55H84O6 and a molecular weight of 841.27 g/mol. Its IUPAC name is [3-dodecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [3-dodecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 138212162
• Molecular Formula: C55H84O6
• Molecular Weight: 841.27 g/mol
• Exact Mass: 840.63
• IUPAC Name: [3-dodecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C\CCCCCC(=O)OC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C55H84O6/c1-4-7-10-13-16-19-21-23-25-26-27-28-30-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-32-29-24-22-20-17-14-11-8-5-2/h7-8,10-11,14,16-17,19-20,22-25,27-29,31-34,39,42,52H,4-6,9,12-13,15,18,21,26,30,35-38,40-41,43-51H2,1-3H3/b10-7-,11-8-,17-14-,19-16-,22-20-,25-23-,28-27-,29-24-,33-31-,34-32-,42-39-
• InChIKey: MNDKOPISLCABJP-DNAOLUEESA-N
• XLogP: 15.52
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 40
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.27
LogP ≤ 5	15.52
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-dodecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [3-dodecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 138212162) is [3-dodecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [3-dodecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [3-dodecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C\C=C/C=C\C=C/C=C\CCCCCC(=O)OC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCC.

What is the InChIKey of [3-dodecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is MNDKOPISLCABJP-DNAOLUEESA-N. The full InChI is InChI=1S/C55H84O6/c1-4-7-10-13-16-19-21-23-25-26-27-28-30-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-32-29-24-22-20-17-14-11-8-5-2/h7-8,10-11,14,16-17,19-20,22-25,27-29,31-34,39,42,52H,4-6,9,12-13,15,18,21,26,30,35-38,40-41,43-51H2,1-3H3/b10-7-,11-8-,17-14-,19-16-,22-20-,25-23-,28-27-,29-24-,33-31-,34-32-,42-39-.

What are the key properties of [3-dodecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

[3-dodecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 841.27 g/mol, XLogP of 15.52, 40 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-dodecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 138212162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).