[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] heptatriacontanoate

C74H130O6 — CID 165263288

About [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] heptatriacontanoate

[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] heptatriacontanoate (PubChem CID 165263288) has the molecular formula C74H130O6 and a molecular weight of 1115.85 g/mol. Its IUPAC name is [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] heptatriacontanoate.

Molecular Properties

• Compound Name: [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] heptatriacontanoate
• PubChem CID: 165263288
• Molecular Formula: C74H130O6
• Molecular Weight: 1115.85 g/mol
• Exact Mass: 1114.99
• IUPAC Name: [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] heptatriacontanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C74H130O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-48-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-46-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26,46,48,51,53,56,71H,4-7,10,13-16,19,22-25,27-45,47,49-50,52,54-55,57-70H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,46-26-,51-48-,56-53-
• InChIKey: NQMHVKXIGAIJKN-YCAYLVECSA-N
• XLogP: 23.83
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 63
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1115.85
LogP ≤ 5	23.83
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-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] heptatriacontanoate?

The IUPAC name of [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] heptatriacontanoate (CID 165263288) is [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] heptatriacontanoate.

What is the SMILES notation for [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] heptatriacontanoate?

The canonical SMILES for [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] heptatriacontanoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] heptatriacontanoate?

The InChIKey is NQMHVKXIGAIJKN-YCAYLVECSA-N. The full InChI is InChI=1S/C74H130O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-48-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-46-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26,46,48,51,53,56,71H,4-7,10,13-16,19,22-25,27-45,47,49-50,52,54-55,57-70H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,46-26-,51-48-,56-53-.

What are the key properties of [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] heptatriacontanoate?

[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] heptatriacontanoate has a molecular weight of 1115.85 g/mol, XLogP of 23.83, 63 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] heptatriacontanoate is sourced from PubChem (CID 165263288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).