[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] icosanoate

C57H106O6 — CID 165260658

About [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] icosanoate

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] icosanoate (PubChem CID 165260658) has the molecular formula C57H106O6 and a molecular weight of 887.47 g/mol. Its IUPAC name is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] icosanoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] icosanoate
• PubChem CID: 165260658
• Molecular Formula: C57H106O6
• Molecular Weight: 887.47 g/mol
• Exact Mass: 886.80
• IUPAC Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] icosanoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h12,15,21,24,54H,4-11,13-14,16-20,22-23,25-53H2,1-3H3/b15-12-,24-21-
• InChIKey: NFWSRLKOELLHNA-GRGWYUSKSA-N
• XLogP: 18.32
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 51
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.47
LogP ≤ 5	18.32
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-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] icosanoate?

The IUPAC name of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] icosanoate (CID 165260658) is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] icosanoate.

What is the SMILES notation for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] icosanoate?

The canonical SMILES for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] icosanoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] icosanoate?

The InChIKey is NFWSRLKOELLHNA-GRGWYUSKSA-N. The full InChI is InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h12,15,21,24,54H,4-11,13-14,16-20,22-23,25-53H2,1-3H3/b15-12-,24-21-.

What are the key properties of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] icosanoate?

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] icosanoate has a molecular weight of 887.47 g/mol, XLogP of 18.32, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] icosanoate is sourced from PubChem (CID 165260658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).