[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] pentacosanoate

C64H118O6 — CID 165317086

About [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] pentacosanoate

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] pentacosanoate (PubChem CID 165317086) has the molecular formula C64H118O6 and a molecular weight of 983.64 g/mol. Its IUPAC name is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] pentacosanoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] pentacosanoate
• PubChem CID: 165317086
• Molecular Formula: C64H118O6
• Molecular Weight: 983.64 g/mol
• Exact Mass: 982.89
• IUPAC Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] pentacosanoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C64H118O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-35-36-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-37-34-28-26-23-20-17-14-11-8-5-2/h12,15,21,24,26,28,61H,4-11,13-14,16-20,22-23,25,27,29-60H2,1-3H3/b15-12-,24-21-,28-26-
• InChIKey: WPQULBRFXIAQKQ-SEQMTPSCSA-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 [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] pentacosanoate?

The IUPAC name of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] pentacosanoate (CID 165317086) is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] pentacosanoate.

What is the SMILES notation for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] pentacosanoate?

The canonical SMILES for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] pentacosanoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] pentacosanoate?

The InChIKey is WPQULBRFXIAQKQ-SEQMTPSCSA-N. The full InChI is InChI=1S/C64H118O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-35-36-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-37-34-28-26-23-20-17-14-11-8-5-2/h12,15,21,24,26,28,61H,4-11,13-14,16-20,22-23,25,27,29-60H2,1-3H3/b15-12-,24-21-,28-26-.

What are the key properties of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] pentacosanoate?

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] pentacosanoate 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 [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] pentacosanoate is sourced from PubChem (CID 165317086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).