[2-decanoyloxy-3-[(11Z,14Z)-icosa-11,14-dienoxy]propyl] (Z)-octadec-9-enoate

C51H94O5 — CID 164510442

About [2-decanoyloxy-3-[(11Z,14Z)-icosa-11,14-dienoxy]propyl] (Z)-octadec-9-enoate

[2-decanoyloxy-3-[(11Z,14Z)-icosa-11,14-dienoxy]propyl] (Z)-octadec-9-enoate (PubChem CID 164510442) has the molecular formula C51H94O5 and a molecular weight of 787.31 g/mol. Its IUPAC name is [2-decanoyloxy-3-[(11Z,14Z)-icosa-11,14-dienoxy]propyl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [2-decanoyloxy-3-[(11Z,14Z)-icosa-11,14-dienoxy]propyl] (Z)-octadec-9-enoate
• PubChem CID: 164510442
• Molecular Formula: C51H94O5
• Molecular Weight: 787.31 g/mol
• Exact Mass: 786.71
• IUPAC Name: [2-decanoyloxy-3-[(11Z,14Z)-icosa-11,14-dienoxy]propyl] (Z)-octadec-9-enoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCOCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCC
• InChI: InChI=1S/C51H94O5/c1-4-7-10-13-16-18-20-22-24-25-26-28-30-32-34-37-40-43-46-54-47-49(56-51(53)45-42-39-35-15-12-9-6-3)48-55-50(52)44-41-38-36-33-31-29-27-23-21-19-17-14-11-8-5-2/h16,18,22-24,27,49H,4-15,17,19-21,25-26,28-48H2,1-3H3/b18-16-,24-22-,27-23-
• InChIKey: ZZQVOGZANWJDFS-ZTTDWZQFSA-N
• XLogP: 16.23
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 45
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.31
LogP ≤ 5	16.23
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 [2-decanoyloxy-3-[(11Z,14Z)-icosa-11,14-dienoxy]propyl] (Z)-octadec-9-enoate?

The IUPAC name of [2-decanoyloxy-3-[(11Z,14Z)-icosa-11,14-dienoxy]propyl] (Z)-octadec-9-enoate (CID 164510442) is [2-decanoyloxy-3-[(11Z,14Z)-icosa-11,14-dienoxy]propyl] (Z)-octadec-9-enoate.

What is the SMILES notation for [2-decanoyloxy-3-[(11Z,14Z)-icosa-11,14-dienoxy]propyl] (Z)-octadec-9-enoate?

The canonical SMILES for [2-decanoyloxy-3-[(11Z,14Z)-icosa-11,14-dienoxy]propyl] (Z)-octadec-9-enoate is CCCCC/C=C\C/C=C\CCCCCCCCCCOCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCC.

What is the InChIKey of [2-decanoyloxy-3-[(11Z,14Z)-icosa-11,14-dienoxy]propyl] (Z)-octadec-9-enoate?

The InChIKey is ZZQVOGZANWJDFS-ZTTDWZQFSA-N. The full InChI is InChI=1S/C51H94O5/c1-4-7-10-13-16-18-20-22-24-25-26-28-30-32-34-37-40-43-46-54-47-49(56-51(53)45-42-39-35-15-12-9-6-3)48-55-50(52)44-41-38-36-33-31-29-27-23-21-19-17-14-11-8-5-2/h16,18,22-24,27,49H,4-15,17,19-21,25-26,28-48H2,1-3H3/b18-16-,24-22-,27-23-.

What are the key properties of [2-decanoyloxy-3-[(11Z,14Z)-icosa-11,14-dienoxy]propyl] (Z)-octadec-9-enoate?

[2-decanoyloxy-3-[(11Z,14Z)-icosa-11,14-dienoxy]propyl] (Z)-octadec-9-enoate has a molecular weight of 787.31 g/mol, XLogP of 16.23, 45 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-decanoyloxy-3-[(11Z,14Z)-icosa-11,14-dienoxy]propyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 164510442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).