[3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-tetradecanoyloxypropyl] octadecanoate

C55H102O5 — CID 164503678

About [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-tetradecanoyloxypropyl] octadecanoate

[3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-tetradecanoyloxypropyl] octadecanoate (PubChem CID 164503678) has the molecular formula C55H102O5 and a molecular weight of 843.42 g/mol. Its IUPAC name is [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-tetradecanoyloxypropyl] octadecanoate.

Molecular Properties

• Compound Name: [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-tetradecanoyloxypropyl] octadecanoate
• PubChem CID: 164503678
• Molecular Formula: C55H102O5
• Molecular Weight: 843.42 g/mol
• Exact Mass: 842.77
• IUPAC Name: [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-tetradecanoyloxypropyl] octadecanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCCOCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C55H102O5/c1-4-7-10-13-16-19-22-24-26-27-28-30-32-35-38-41-44-47-50-58-51-53(60-55(57)49-46-43-40-37-33-21-18-15-12-9-6-3)52-59-54(56)48-45-42-39-36-34-31-29-25-23-20-17-14-11-8-5-2/h7,10,16,19,24,26,53H,4-6,8-9,11-15,17-18,20-23,25,27-52H2,1-3H3/b10-7-,19-16-,26-24-
• InChIKey: ZMNJXDFTSCHWES-JYISLEBKSA-N
• XLogP: 17.79
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 49
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.42
LogP ≤ 5	17.79
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-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-tetradecanoyloxypropyl] octadecanoate?

The IUPAC name of [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-tetradecanoyloxypropyl] octadecanoate (CID 164503678) is [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-tetradecanoyloxypropyl] octadecanoate.

What is the SMILES notation for [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-tetradecanoyloxypropyl] octadecanoate?

The canonical SMILES for [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-tetradecanoyloxypropyl] octadecanoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCCCOCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-tetradecanoyloxypropyl] octadecanoate?

The InChIKey is ZMNJXDFTSCHWES-JYISLEBKSA-N. The full InChI is InChI=1S/C55H102O5/c1-4-7-10-13-16-19-22-24-26-27-28-30-32-35-38-41-44-47-50-58-51-53(60-55(57)49-46-43-40-37-33-21-18-15-12-9-6-3)52-59-54(56)48-45-42-39-36-34-31-29-25-23-20-17-14-11-8-5-2/h7,10,16,19,24,26,53H,4-6,8-9,11-15,17-18,20-23,25,27-52H2,1-3H3/b10-7-,19-16-,26-24-.

What are the key properties of [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-tetradecanoyloxypropyl] octadecanoate?

[3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-tetradecanoyloxypropyl] octadecanoate has a molecular weight of 843.42 g/mol, XLogP of 17.79, 49 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-tetradecanoyloxypropyl] octadecanoate is sourced from PubChem (CID 164503678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).