[2-[(Z)-nonadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] tetracosanoate

C64H118O6 — CID 165302510

About [2-[(Z)-nonadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] tetracosanoate

[2-[(Z)-nonadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] tetracosanoate (PubChem CID 165302510) has the molecular formula C64H118O6 and a molecular weight of 983.64 g/mol. Its IUPAC name is [2-[(Z)-nonadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] tetracosanoate.

Molecular Properties

• Compound Name: [2-[(Z)-nonadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] tetracosanoate
• PubChem CID: 165302510
• Molecular Formula: C64H118O6
• Molecular Weight: 983.64 g/mol
• Exact Mass: 982.89
• IUPAC Name: [2-[(Z)-nonadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] tetracosanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C64H118O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-37-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-36-29-26-23-20-17-14-11-8-5-2/h18,21,27,29,35-36,61H,4-17,19-20,22-26,28,30-34,37-60H2,1-3H3/b21-18-,35-27-,36-29-
• InChIKey: UJJYRIZSUQGQKW-HHNKMZLSSA-N
• XLogP: 20.83
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 57
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.64
LogP ≤ 5	20.83
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)-nonadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] tetracosanoate?

The IUPAC name of [2-[(Z)-nonadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] tetracosanoate (CID 165302510) is [2-[(Z)-nonadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] tetracosanoate.

What is the SMILES notation for [2-[(Z)-nonadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] tetracosanoate?

The canonical SMILES for [2-[(Z)-nonadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] tetracosanoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCC.

What is the InChIKey of [2-[(Z)-nonadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] tetracosanoate?

The InChIKey is UJJYRIZSUQGQKW-HHNKMZLSSA-N. The full InChI is InChI=1S/C64H118O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-37-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-36-29-26-23-20-17-14-11-8-5-2/h18,21,27,29,35-36,61H,4-17,19-20,22-26,28,30-34,37-60H2,1-3H3/b21-18-,35-27-,36-29-.

What are the key properties of [2-[(Z)-nonadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] tetracosanoate?

[2-[(Z)-nonadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] tetracosanoate has a molecular weight of 983.64 g/mol, XLogP of 20.83, 57 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-nonadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] tetracosanoate is sourced from PubChem (CID 165302510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).