[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] nonadecanoate

C54H98O6 — CID 165228726

About [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] nonadecanoate

[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] nonadecanoate (PubChem CID 165228726) has the molecular formula C54H98O6 and a molecular weight of 843.37 g/mol. Its IUPAC name is [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] nonadecanoate.

Molecular Properties

• Compound Name: [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] nonadecanoate
• PubChem CID: 165228726
• Molecular Formula: C54H98O6
• Molecular Weight: 843.37 g/mol
• Exact Mass: 842.74
• IUPAC Name: [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] nonadecanoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C54H98O6/c1-4-7-10-13-16-19-22-25-26-27-30-32-35-38-41-44-47-53(56)59-50-51(60-54(57)48-45-42-39-36-33-29-24-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-31-28-23-20-17-14-11-8-5-2/h12,15,20-21,23-24,51H,4-11,13-14,16-19,22,25-50H2,1-3H3/b15-12-,23-20-,24-21-
• InChIKey: IJIFUPWIKVFSSN-OFNYJMGESA-N
• XLogP: 16.93
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.37
LogP ≤ 5	16.93
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-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] nonadecanoate?

The IUPAC name of [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] nonadecanoate (CID 165228726) is [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] nonadecanoate.

What is the SMILES notation for [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] nonadecanoate?

The canonical SMILES for [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] nonadecanoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] nonadecanoate?

The InChIKey is IJIFUPWIKVFSSN-OFNYJMGESA-N. The full InChI is InChI=1S/C54H98O6/c1-4-7-10-13-16-19-22-25-26-27-30-32-35-38-41-44-47-53(56)59-50-51(60-54(57)48-45-42-39-36-33-29-24-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-31-28-23-20-17-14-11-8-5-2/h12,15,20-21,23-24,51H,4-11,13-14,16-19,22,25-50H2,1-3H3/b15-12-,23-20-,24-21-.

What are the key properties of [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] nonadecanoate?

[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] nonadecanoate has a molecular weight of 843.37 g/mol, XLogP of 16.93, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] nonadecanoate is sourced from PubChem (CID 165228726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).