[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-dodecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

C55H94O5 — CID 164500440

About [3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-dodecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-dodecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 164500440) has the molecular formula C55H94O5 and a molecular weight of 835.35 g/mol. Its IUPAC name is [3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-dodecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-dodecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 164500440
• Molecular Formula: C55H94O5
• Molecular Weight: 835.35 g/mol
• Exact Mass: 834.71
• IUPAC Name: [3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-dodecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCOCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C55H94O5/c1-4-7-10-13-16-19-21-23-25-26-27-28-29-31-33-35-38-41-44-47-50-58-51-53(60-55(57)49-46-43-40-36-18-15-12-9-6-3)52-59-54(56)48-45-42-39-37-34-32-30-24-22-20-17-14-11-8-5-2/h7,10,16-17,19-20,23-25,27-28,30-31,33,53H,4-6,8-9,11-15,18,21-22,26,29,32,34-52H2,1-3H3/b10-7-,19-16-,20-17-,25-23-,28-27-,30-24-,33-31-
• InChIKey: ZGGGTYVPRCQASY-ICDNJWTASA-N
• XLogP: 16.89
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 45
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.35
LogP ≤ 5	16.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-dodecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-dodecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 164500440) is [3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-dodecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-dodecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-dodecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCOCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCC.

What is the InChIKey of [3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-dodecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is ZGGGTYVPRCQASY-ICDNJWTASA-N. The full InChI is InChI=1S/C55H94O5/c1-4-7-10-13-16-19-21-23-25-26-27-28-29-31-33-35-38-41-44-47-50-58-51-53(60-55(57)49-46-43-40-36-18-15-12-9-6-3)52-59-54(56)48-45-42-39-37-34-32-30-24-22-20-17-14-11-8-5-2/h7,10,16-17,19-20,23-25,27-28,30-31,33,53H,4-6,8-9,11-15,18,21-22,26,29,32,34-52H2,1-3H3/b10-7-,19-16-,20-17-,25-23-,28-27-,30-24-,33-31-.

What are the key properties of [3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-dodecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-dodecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 835.35 g/mol, XLogP of 16.89, 45 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-dodecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 164500440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).