[3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] hentriacontanoate

C77H136O6 — CID 165194338

About [3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] hentriacontanoate

[3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] hentriacontanoate (PubChem CID 165194338) has the molecular formula C77H136O6 and a molecular weight of 1157.93 g/mol. Its IUPAC name is [3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] hentriacontanoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] hentriacontanoate
• PubChem CID: 165194338
• Molecular Formula: C77H136O6
• Molecular Weight: 1157.93 g/mol
• Exact Mass: 1157.03
• IUPAC Name: [3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] hentriacontanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C77H136O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-36-37-38-39-40-41-43-44-46-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-48-30-27-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-47-45-42-34-32-29-26-23-20-17-14-11-8-5-2/h8,11,17,20-21,24,26,29-30,34,42,47-48,50,74H,4-7,9-10,12-16,18-19,22-23,25,27-28,31-33,35-41,43-46,49,51-73H2,1-3H3/b11-8-,20-17-,24-21-,29-26-,42-34-,48-30-,50-47-
• InChIKey: CCOFBSOLUOQMAJ-BFOCDEGSSA-N
• XLogP: 25.00
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 66
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1157.93
LogP ≤ 5	25.00
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)-nonadeca-9,12-dienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] hentriacontanoate?

The IUPAC name of [3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] hentriacontanoate (CID 165194338) is [3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] hentriacontanoate.

What is the SMILES notation for [3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] hentriacontanoate?

The canonical SMILES for [3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] hentriacontanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] hentriacontanoate?

The InChIKey is CCOFBSOLUOQMAJ-BFOCDEGSSA-N. The full InChI is InChI=1S/C77H136O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-36-37-38-39-40-41-43-44-46-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-48-30-27-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-47-45-42-34-32-29-26-23-20-17-14-11-8-5-2/h8,11,17,20-21,24,26,29-30,34,42,47-48,50,74H,4-7,9-10,12-16,18-19,22-23,25,27-28,31-33,35-41,43-46,49,51-73H2,1-3H3/b11-8-,20-17-,24-21-,29-26-,42-34-,48-30-,50-47-.

What are the key properties of [3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] hentriacontanoate?

[3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] hentriacontanoate has a molecular weight of 1157.93 g/mol, XLogP of 25.00, 66 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] hentriacontanoate is sourced from PubChem (CID 165194338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).