[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate

C56H100O6 — CID 165223679

About [2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate

[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate (PubChem CID 165223679) has the molecular formula C56H100O6 and a molecular weight of 869.41 g/mol. Its IUPAC name is [2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate.

Molecular Properties

• Compound Name: [2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate
• PubChem CID: 165223679
• Molecular Formula: C56H100O6
• Molecular Weight: 869.41 g/mol
• Exact Mass: 868.75
• IUPAC Name: [2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCC
• InChI: InChI=1S/C56H100O6/c1-4-7-10-13-16-19-22-25-27-28-29-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h16,19,21,23-27,53H,4-15,17-18,20,22,28-52H2,1-3H3/b19-16-,24-21-,26-23-,27-25-
• InChIKey: HPFFOWUPXHIVPG-AUOINHTKSA-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'}

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The IUPAC name of [2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate (CID 165223679) is [2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate.

What is the SMILES notation for [2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The canonical SMILES for [2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCC.

What is the InChIKey of [2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The InChIKey is HPFFOWUPXHIVPG-AUOINHTKSA-N. The full InChI is InChI=1S/C56H100O6/c1-4-7-10-13-16-19-22-25-27-28-29-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h16,19,21,23-27,53H,4-15,17-18,20,22,28-52H2,1-3H3/b19-16-,24-21-,26-23-,27-25-.

What are the key properties of [2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate 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 [2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate is sourced from PubChem (CID 165223679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).