[2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate

C54H96O6 — CID 138159225

About [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate

[2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate (PubChem CID 138159225) has the molecular formula C54H96O6 and a molecular weight of 841.36 g/mol. Its IUPAC name is [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate.

Molecular Properties

• Compound Name: [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate
• PubChem CID: 138159225
• Molecular Formula: C54H96O6
• Molecular Weight: 841.36 g/mol
• Exact Mass: 840.72
• IUPAC Name: [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/CCCCCCCCC)OC(=O)CCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C54H96O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-23-20-17-14-11-8-5-2/h15,18,25-29,33,51H,4-14,16-17,19-24,30-32,34-50H2,1-3H3/b18-15-,26-25-,28-27-,33-29-
• InChIKey: GERSJARJGUOSJJ-XOGGLSAYSA-N
• XLogP: 16.70
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.36
LogP ≤ 5	16.70
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 [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate?

The IUPAC name of [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate (CID 138159225) is [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate.

What is the SMILES notation for [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate?

The canonical SMILES for [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate is CCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/CCCCCCCCC)OC(=O)CCCCC/C=C\CCCCCCCC.

What is the InChIKey of [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate?

The InChIKey is GERSJARJGUOSJJ-XOGGLSAYSA-N. The full InChI is InChI=1S/C54H96O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-23-20-17-14-11-8-5-2/h15,18,25-29,33,51H,4-14,16-17,19-24,30-32,34-50H2,1-3H3/b18-15-,26-25-,28-27-,33-29-.

What are the key properties of [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate?

[2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate has a molecular weight of 841.36 g/mol, XLogP of 16.70, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate is sourced from PubChem (CID 138159225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).