[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

C55H94O5 — CID 164510352

About [3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate (PubChem CID 164510352) has the molecular formula C55H94O5 and a molecular weight of 835.35 g/mol. Its IUPAC name is [3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
• PubChem CID: 164510352
• Molecular Formula: C55H94O5
• Molecular Weight: 835.35 g/mol
• Exact Mass: 834.71
• IUPAC Name: [3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(COCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCC
• InChI: InChI=1S/C55H94O5/c1-4-7-10-13-16-19-22-24-26-28-29-31-34-36-39-42-45-48-54(56)59-52-53(60-55(57)49-46-43-40-37-33-21-18-15-12-9-6-3)51-58-50-47-44-41-38-35-32-30-27-25-23-20-17-14-11-8-5-2/h7,10,15-20,24-27,29,31,53H,4-6,8-9,11-14,21-23,28,30,32-52H2,1-3H3/b10-7-,18-15-,19-16-,20-17-,26-24-,27-25-,31-29-
• InChIKey: ZZNRDVLEOUVIPL-XZCQZOAYSA-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-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The IUPAC name of [3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate (CID 164510352) is [3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate.

What is the SMILES notation for [3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The canonical SMILES for [3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(COCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCC.

What is the InChIKey of [3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

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

What are the key properties of [3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate 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-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate is sourced from PubChem (CID 164510352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).