[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] hentriacontanoate

C70H120O6 — CID 165227564

About [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] hentriacontanoate

[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] hentriacontanoate (PubChem CID 165227564) has the molecular formula C70H120O6 and a molecular weight of 1057.72 g/mol. Its IUPAC name is [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] hentriacontanoate.

Molecular Properties

• Compound Name: [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] hentriacontanoate
• PubChem CID: 165227564
• Molecular Formula: C70H120O6
• Molecular Weight: 1057.72 g/mol
• Exact Mass: 1056.91
• IUPAC Name: [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] hentriacontanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C70H120O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-43-45-48-51-54-57-60-63-69(72)75-66-67(76-70(73)64-61-58-55-52-49-46-42-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26-27,41-42,49,52,58,61,67H,4-7,10,13-16,19,22-25,28-40,43-48,50-51,53-57,59-60,62-66H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,41-26-,42-27-,52-49-,61-58-
• InChIKey: IERDUOJNYGDQEV-PSHIECCZSA-N
• XLogP: 22.05
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 58
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1057.72
LogP ≤ 5	22.05
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-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] hentriacontanoate?

The IUPAC name of [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] hentriacontanoate (CID 165227564) is [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] hentriacontanoate.

What is the SMILES notation for [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] hentriacontanoate?

The canonical SMILES for [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] hentriacontanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] hentriacontanoate?

The InChIKey is IERDUOJNYGDQEV-PSHIECCZSA-N. The full InChI is InChI=1S/C70H120O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-43-45-48-51-54-57-60-63-69(72)75-66-67(76-70(73)64-61-58-55-52-49-46-42-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26-27,41-42,49,52,58,61,67H,4-7,10,13-16,19,22-25,28-40,43-48,50-51,53-57,59-60,62-66H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,41-26-,42-27-,52-49-,61-58-.

What are the key properties of [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] hentriacontanoate?

[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] hentriacontanoate has a molecular weight of 1057.72 g/mol, XLogP of 22.05, 58 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] hentriacontanoate is sourced from PubChem (CID 165227564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).