[(2S)-2-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

C57H96O6 — CID 131758792

About [(2S)-2-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

[(2S)-2-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (PubChem CID 131758792) has the molecular formula C57H96O6 and a molecular weight of 877.39 g/mol. Its IUPAC name is [(2S)-2-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

Molecular Properties

• Compound Name: [(2S)-2-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• PubChem CID: 131758792
• Molecular Formula: C57H96O6
• Molecular Weight: 877.39 g/mol
• Exact Mass: 876.72
• IUPAC Name: [(2S)-2-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C57H96O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-30-25-23-20-17-14-11-8-5-2/h7,10,15-16,18-20,23-24,26,28-29,32,35,54H,4-6,8-9,11-14,17,21-22,25,27,30-31,33-34,36-53H2,1-3H3/b10-7-,18-15-,19-16-,23-20-,26-24-,29-28-,35-32-/t54-/m0/s1
• InChIKey: HHGANNQOFMFXAY-LOEDKQDJSA-N
• XLogP: 17.20
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.39
LogP ≤ 5	17.20
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 [(2S)-2-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The IUPAC name of [(2S)-2-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (CID 131758792) is [(2S)-2-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

What is the SMILES notation for [(2S)-2-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The canonical SMILES for [(2S)-2-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC.

What is the InChIKey of [(2S)-2-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The InChIKey is HHGANNQOFMFXAY-LOEDKQDJSA-N. The full InChI is InChI=1S/C57H96O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-30-25-23-20-17-14-11-8-5-2/h7,10,15-16,18-20,23-24,26,28-29,32,35,54H,4-6,8-9,11-14,17,21-22,25,27,30-31,33-34,36-53H2,1-3H3/b10-7-,18-15-,19-16-,23-20-,26-24-,29-28-,35-32-/t54-/m0/s1.

What are the key properties of [(2S)-2-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

[(2S)-2-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate has a molecular weight of 877.39 g/mol, XLogP of 17.20, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 131758792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).