[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] tritriacontanoate

C76H142O6 — CID 165315728

About [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] tritriacontanoate

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] tritriacontanoate (PubChem CID 165315728) has the molecular formula C76H142O6 and a molecular weight of 1151.97 g/mol. Its IUPAC name is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] tritriacontanoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] tritriacontanoate
• PubChem CID: 165315728
• Molecular Formula: C76H142O6
• Molecular Weight: 1151.97 g/mol
• Exact Mass: 1151.08
• IUPAC Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] tritriacontanoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C76H142O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-35-36-37-38-39-40-41-43-44-46-48-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-50-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-49-47-45-42-32-30-28-26-23-20-17-14-11-8-5-2/h12,15,21,24,30,32,73H,4-11,13-14,16-20,22-23,25-29,31,33-72H2,1-3H3/b15-12-,24-21-,32-30-
• InChIKey: WKDZZLMXHHFDJM-IIHXCHADSA-N
• XLogP: 25.51
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 69
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1151.97
LogP ≤ 5	25.51
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)-tetracos-13-enoyl]oxypropyl] tritriacontanoate?

The IUPAC name of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] tritriacontanoate (CID 165315728) is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] tritriacontanoate.

What is the SMILES notation for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] tritriacontanoate?

The canonical SMILES for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] tritriacontanoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] tritriacontanoate?

The InChIKey is WKDZZLMXHHFDJM-IIHXCHADSA-N. The full InChI is InChI=1S/C76H142O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-35-36-37-38-39-40-41-43-44-46-48-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-50-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-49-47-45-42-32-30-28-26-23-20-17-14-11-8-5-2/h12,15,21,24,30,32,73H,4-11,13-14,16-20,22-23,25-29,31,33-72H2,1-3H3/b15-12-,24-21-,32-30-.

What are the key properties of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] tritriacontanoate?

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] tritriacontanoate has a molecular weight of 1151.97 g/mol, XLogP of 25.51, 69 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)-tetracos-13-enoyl]oxypropyl] tritriacontanoate is sourced from PubChem (CID 165315728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).