[3-hexadecanoyloxy-2-[(Z)-hexadec-7-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate

C56H100O6 — CID 138119623

About [3-hexadecanoyloxy-2-[(Z)-hexadec-7-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate

[3-hexadecanoyloxy-2-[(Z)-hexadec-7-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate (PubChem CID 138119623) has the molecular formula C56H100O6 and a molecular weight of 869.41 g/mol. Its IUPAC name is [3-hexadecanoyloxy-2-[(Z)-hexadec-7-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate.

Molecular Properties

• Compound Name: [3-hexadecanoyloxy-2-[(Z)-hexadec-7-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate
• PubChem CID: 138119623
• Molecular Formula: C56H100O6
• Molecular Weight: 869.41 g/mol
• Exact Mass: 868.75
• IUPAC Name: [3-hexadecanoyloxy-2-[(Z)-hexadec-7-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate
• SMILES: CCCCCCC/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C56H100O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-32-34-37-40-43-46-49-55(58)61-52-53(62-56(59)50-47-44-41-38-35-31-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-30-23-20-17-14-11-8-5-2/h22,25-29,31,35,53H,4-21,23-24,30,32-34,36-52H2,1-3H3/b25-22-,27-26-,29-28-,35-31-
• InChIKey: ALWNHJUXGFBQSO-VCRZOIQUSA-N
• XLogP: 17.48
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.41
LogP ≤ 5	17.48
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-hexadecanoyloxy-2-[(Z)-hexadec-7-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

The IUPAC name of [3-hexadecanoyloxy-2-[(Z)-hexadec-7-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate (CID 138119623) is [3-hexadecanoyloxy-2-[(Z)-hexadec-7-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate.

What is the SMILES notation for [3-hexadecanoyloxy-2-[(Z)-hexadec-7-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

The canonical SMILES for [3-hexadecanoyloxy-2-[(Z)-hexadec-7-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate is CCCCCCC/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCC/C=C\CCCCCCCC.

What is the InChIKey of [3-hexadecanoyloxy-2-[(Z)-hexadec-7-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

The InChIKey is ALWNHJUXGFBQSO-VCRZOIQUSA-N. The full InChI is InChI=1S/C56H100O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-32-34-37-40-43-46-49-55(58)61-52-53(62-56(59)50-47-44-41-38-35-31-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-30-23-20-17-14-11-8-5-2/h22,25-29,31,35,53H,4-21,23-24,30,32-34,36-52H2,1-3H3/b25-22-,27-26-,29-28-,35-31-.

What are the key properties of [3-hexadecanoyloxy-2-[(Z)-hexadec-7-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

[3-hexadecanoyloxy-2-[(Z)-hexadec-7-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate has a molecular weight of 869.41 g/mol, XLogP of 17.48, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hexadecanoyloxy-2-[(Z)-hexadec-7-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate is sourced from PubChem (CID 138119623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).