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

C66H118O6 — CID 165201918

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

[3-hexadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] nonacosanoate (PubChem CID 165201918) has the molecular formula C66H118O6 and a molecular weight of 1007.66 g/mol. Its IUPAC name is [3-hexadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] nonacosanoate.

Molecular Properties

• Compound Name: [3-hexadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] nonacosanoate
• PubChem CID: 165201918
• Molecular Formula: C66H118O6
• Molecular Weight: 1007.66 g/mol
• Exact Mass: 1006.89
• IUPAC Name: [3-hexadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] nonacosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C66H118O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-39-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-38-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,38,45,48,54,57,63H,4-7,9-10,12-16,18-19,21-25,27-37,39-44,46-47,49-53,55-56,58-62H2,1-3H3/b11-8-,20-17-,38-26-,48-45-,57-54-
• InChIKey: DGGSZVHUUWGLPM-JXADCDNASA-N
• XLogP: 21.16
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 57
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.66
LogP ≤ 5	21.16
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-hexadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] nonacosanoate?

The IUPAC name of [3-hexadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] nonacosanoate (CID 165201918) is [3-hexadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] nonacosanoate.

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

The canonical SMILES for [3-hexadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] nonacosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is DGGSZVHUUWGLPM-JXADCDNASA-N. The full InChI is InChI=1S/C66H118O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-39-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-38-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,38,45,48,54,57,63H,4-7,9-10,12-16,18-19,21-25,27-37,39-44,46-47,49-53,55-56,58-62H2,1-3H3/b11-8-,20-17-,38-26-,48-45-,57-54-.

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

[3-hexadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] nonacosanoate has a molecular weight of 1007.66 g/mol, XLogP of 21.16, 57 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hexadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] nonacosanoate is sourced from PubChem (CID 165201918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).