[3-nonanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] nonadecanoate

C49H84O6 — CID 164504380

About [3-nonanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] nonadecanoate

[3-nonanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] nonadecanoate (PubChem CID 164504380) has the molecular formula C49H84O6 and a molecular weight of 769.21 g/mol. Its IUPAC name is [3-nonanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] nonadecanoate.

Molecular Properties

• Compound Name: [3-nonanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] nonadecanoate
• PubChem CID: 164504380
• Molecular Formula: C49H84O6
• Molecular Weight: 769.21 g/mol
• Exact Mass: 768.63
• IUPAC Name: [3-nonanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] nonadecanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C49H84O6/c1-4-7-10-13-16-18-20-22-24-26-27-29-31-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-15-12-9-6-3)55-49(52)43-40-37-34-32-30-28-25-23-21-19-17-14-11-8-5-2/h8,11,17,19,23,25,30,32,37,40,46H,4-7,9-10,12-16,18,20-22,24,26-29,31,33-36,38-39,41-45H2,1-3H3/b11-8-,19-17-,25-23-,32-30-,40-37-
• InChIKey: ZNXWZEFWYFAFSG-TURJWYDESA-N
• XLogP: 14.53
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 40
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.21
LogP ≤ 5	14.53
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'}

Frequently Asked Questions

What is the IUPAC name of [3-nonanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] nonadecanoate?

The IUPAC name of [3-nonanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] nonadecanoate (CID 164504380) is [3-nonanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] nonadecanoate.

What is the SMILES notation for [3-nonanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] nonadecanoate?

The canonical SMILES for [3-nonanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] nonadecanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-nonanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] nonadecanoate?

The InChIKey is ZNXWZEFWYFAFSG-TURJWYDESA-N. The full InChI is InChI=1S/C49H84O6/c1-4-7-10-13-16-18-20-22-24-26-27-29-31-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-15-12-9-6-3)55-49(52)43-40-37-34-32-30-28-25-23-21-19-17-14-11-8-5-2/h8,11,17,19,23,25,30,32,37,40,46H,4-7,9-10,12-16,18,20-22,24,26-29,31,33-36,38-39,41-45H2,1-3H3/b11-8-,19-17-,25-23-,32-30-,40-37-.

What are the key properties of [3-nonanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] nonadecanoate?

[3-nonanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] nonadecanoate has a molecular weight of 769.21 g/mol, XLogP of 14.53, 40 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-nonanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] nonadecanoate is sourced from PubChem (CID 164504380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).