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

C70H128O6 — CID 165200430

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

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] tritriacontanoate (PubChem CID 165200430) has the molecular formula C70H128O6 and a molecular weight of 1065.79 g/mol. Its IUPAC name is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] tritriacontanoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] tritriacontanoate
• PubChem CID: 165200430
• Molecular Formula: C70H128O6
• Molecular Weight: 1065.79 g/mol
• Exact Mass: 1064.97
• IUPAC Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] tritriacontanoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C70H128O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-47-44-24-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-46-42-26-23-20-17-14-11-8-5-2/h12,15,17,20-21,24,26,42,67H,4-11,13-14,16,18-19,22-23,25,27-41,43-66H2,1-3H3/b15-12-,20-17-,24-21-,42-26-
• InChIKey: DAFJRDVKQIKENM-WZQVSPDZSA-N
• XLogP: 22.94
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 62
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1065.79
LogP ≤ 5	22.94
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-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] tritriacontanoate?

The IUPAC name of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] tritriacontanoate (CID 165200430) is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] tritriacontanoate.

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

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

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

The InChIKey is DAFJRDVKQIKENM-WZQVSPDZSA-N. The full InChI is InChI=1S/C70H128O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-47-44-24-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-46-42-26-23-20-17-14-11-8-5-2/h12,15,17,20-21,24,26,42,67H,4-11,13-14,16,18-19,22-23,25,27-41,43-66H2,1-3H3/b15-12-,20-17-,24-21-,42-26-.

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

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] tritriacontanoate has a molecular weight of 1065.79 g/mol, XLogP of 22.94, 62 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-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] tritriacontanoate is sourced from PubChem (CID 165200430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).