[3-[(Z)-hexadec-9-enoxy]-2-icosanoyloxypropyl] (Z)-docos-13-enoate

C61H116O5 — CID 164509297

About [3-[(Z)-hexadec-9-enoxy]-2-icosanoyloxypropyl] (Z)-docos-13-enoate

[3-[(Z)-hexadec-9-enoxy]-2-icosanoyloxypropyl] (Z)-docos-13-enoate (PubChem CID 164509297) has the molecular formula C61H116O5 and a molecular weight of 929.59 g/mol. Its IUPAC name is [3-[(Z)-hexadec-9-enoxy]-2-icosanoyloxypropyl] (Z)-docos-13-enoate.

Molecular Properties

• Compound Name: [3-[(Z)-hexadec-9-enoxy]-2-icosanoyloxypropyl] (Z)-docos-13-enoate
• PubChem CID: 164509297
• Molecular Formula: C61H116O5
• Molecular Weight: 929.59 g/mol
• Exact Mass: 928.88
• IUPAC Name: [3-[(Z)-hexadec-9-enoxy]-2-icosanoyloxypropyl] (Z)-docos-13-enoate
• SMILES: CCCCCC/C=C\CCCCCCCCOCC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C61H116O5/c1-4-7-10-13-16-19-22-25-28-30-31-33-34-36-39-42-45-48-51-54-60(62)65-58-59(57-64-56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)66-61(63)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h21,24-25,28,59H,4-20,22-23,26-27,29-58H2,1-3H3/b24-21-,28-25-
• InChIKey: ZXMVHERIGMNDHY-HBRSORGQSA-N
• XLogP: 20.35
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 56
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.59
LogP ≤ 5	20.35
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-[(Z)-hexadec-9-enoxy]-2-icosanoyloxypropyl] (Z)-docos-13-enoate?

The IUPAC name of [3-[(Z)-hexadec-9-enoxy]-2-icosanoyloxypropyl] (Z)-docos-13-enoate (CID 164509297) is [3-[(Z)-hexadec-9-enoxy]-2-icosanoyloxypropyl] (Z)-docos-13-enoate.

What is the SMILES notation for [3-[(Z)-hexadec-9-enoxy]-2-icosanoyloxypropyl] (Z)-docos-13-enoate?

The canonical SMILES for [3-[(Z)-hexadec-9-enoxy]-2-icosanoyloxypropyl] (Z)-docos-13-enoate is CCCCCC/C=C\CCCCCCCCOCC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(Z)-hexadec-9-enoxy]-2-icosanoyloxypropyl] (Z)-docos-13-enoate?

The InChIKey is ZXMVHERIGMNDHY-HBRSORGQSA-N. The full InChI is InChI=1S/C61H116O5/c1-4-7-10-13-16-19-22-25-28-30-31-33-34-36-39-42-45-48-51-54-60(62)65-58-59(57-64-56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)66-61(63)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h21,24-25,28,59H,4-20,22-23,26-27,29-58H2,1-3H3/b24-21-,28-25-.

What are the key properties of [3-[(Z)-hexadec-9-enoxy]-2-icosanoyloxypropyl] (Z)-docos-13-enoate?

[3-[(Z)-hexadec-9-enoxy]-2-icosanoyloxypropyl] (Z)-docos-13-enoate has a molecular weight of 929.59 g/mol, XLogP of 20.35, 56 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-hexadec-9-enoxy]-2-icosanoyloxypropyl] (Z)-docos-13-enoate is sourced from PubChem (CID 164509297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).