[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] dotriacontanoate

C74H130O6 — CID 165278234

About [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] dotriacontanoate

[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] dotriacontanoate (PubChem CID 165278234) has the molecular formula C74H130O6 and a molecular weight of 1115.85 g/mol. Its IUPAC name is [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] dotriacontanoate.

Molecular Properties

• Compound Name: [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] dotriacontanoate
• PubChem CID: 165278234
• Molecular Formula: C74H130O6
• Molecular Weight: 1115.85 g/mol
• Exact Mass: 1114.99
• IUPAC Name: [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] dotriacontanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C74H130O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-35-36-37-38-39-40-41-42-44-46-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-48-45-30-27-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-47-43-29-26-23-20-17-14-11-8-5-2/h8,11,17,20-21,24,26,29-30,45,47,50,56,59,71H,4-7,9-10,12-16,18-19,22-23,25,27-28,31-44,46,48-49,51-55,57-58,60-70H2,1-3H3/b11-8-,20-17-,24-21-,29-26-,45-30-,50-47-,59-56-
• InChIKey: PYHHMENZIBZYGH-UQOQERKVSA-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 [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] dotriacontanoate?

The IUPAC name of [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] dotriacontanoate (CID 165278234) is [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] dotriacontanoate.

What is the SMILES notation for [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] dotriacontanoate?

The canonical SMILES for [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] dotriacontanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] dotriacontanoate?

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

What are the key properties of [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] dotriacontanoate?

[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] dotriacontanoate 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 [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] dotriacontanoate is sourced from PubChem (CID 165278234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).