[3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tetradecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

C51H88O5 — CID 164506205

About [3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tetradecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

[3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tetradecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate (PubChem CID 164506205) has the molecular formula C51H88O5 and a molecular weight of 781.26 g/mol. Its IUPAC name is [3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tetradecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tetradecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
• PubChem CID: 164506205
• Molecular Formula: C51H88O5
• Molecular Weight: 781.26 g/mol
• Exact Mass: 780.66
• IUPAC Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tetradecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COCCCCCCCC/C=C\C/C=C\CCC)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C51H88O5/c1-4-7-10-13-16-19-22-24-26-27-30-32-35-38-41-44-50(52)55-48-49(56-51(53)45-42-39-36-33-29-21-18-15-12-9-6-3)47-54-46-43-40-37-34-31-28-25-23-20-17-14-11-8-5-2/h7,10-11,14,16,19-20,23-24,26,30,32,49H,4-6,8-9,12-13,15,17-18,21-22,25,27-29,31,33-48H2,1-3H3/b10-7-,14-11-,19-16-,23-20-,26-24-,32-30-
• InChIKey: ZRMIZQOHZSJTPB-PEIJPJJESA-N
• XLogP: 15.56
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 42
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.26
LogP ≤ 5	15.56
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-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tetradecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?

The IUPAC name of [3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tetradecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate (CID 164506205) is [3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tetradecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate.

What is the SMILES notation for [3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tetradecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?

The canonical SMILES for [3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tetradecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COCCCCCCCC/C=C\C/C=C\CCC)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tetradecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?

The InChIKey is ZRMIZQOHZSJTPB-PEIJPJJESA-N. The full InChI is InChI=1S/C51H88O5/c1-4-7-10-13-16-19-22-24-26-27-30-32-35-38-41-44-50(52)55-48-49(56-51(53)45-42-39-36-33-29-21-18-15-12-9-6-3)47-54-46-43-40-37-34-31-28-25-23-20-17-14-11-8-5-2/h7,10-11,14,16,19-20,23-24,26,30,32,49H,4-6,8-9,12-13,15,17-18,21-22,25,27-29,31,33-48H2,1-3H3/b10-7-,14-11-,19-16-,23-20-,26-24-,32-30-.

What are the key properties of [3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tetradecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?

[3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tetradecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate has a molecular weight of 781.26 g/mol, XLogP of 15.56, 42 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tetradecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate is sourced from PubChem (CID 164506205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).