[(2S)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-octadecoxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C61H102O5 — CID 131765877

About [(2S)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-octadecoxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

[(2S)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-octadecoxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 131765877) has the molecular formula C61H102O5 and a molecular weight of 915.48 g/mol. Its IUPAC name is [(2S)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-octadecoxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2S)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-octadecoxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 131765877
• Molecular Formula: C61H102O5
• Molecular Weight: 915.48 g/mol
• Exact Mass: 914.77
• IUPAC Name: [(2S)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-octadecoxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C61H102O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-37-40-43-46-49-52-55-61(63)66-58-59(64-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)57-65-60(62)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h7,9-10,12,16,18-19,21,25,27-28,31-33,37,40,46,49,59H,4-6,8,11,13-15,17,20,22-24,26,29-30,34-36,38-39,41-45,47-48,50-58H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,32-31-,33-27-,40-37-,49-46-/t59-/m0/s1
• InChIKey: IPKCRRXRYTWQIL-XBVUPRKLSA-N
• XLogP: 18.79
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 49
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.48
LogP ≤ 5	18.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-octadecoxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [(2S)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-octadecoxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 131765877) is [(2S)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-octadecoxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [(2S)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-octadecoxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [(2S)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-octadecoxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-octadecoxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is IPKCRRXRYTWQIL-XBVUPRKLSA-N. The full InChI is InChI=1S/C61H102O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-37-40-43-46-49-52-55-61(63)66-58-59(64-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)57-65-60(62)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h7,9-10,12,16,18-19,21,25,27-28,31-33,37,40,46,49,59H,4-6,8,11,13-15,17,20,22-24,26,29-30,34-36,38-39,41-45,47-48,50-58H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,32-31-,33-27-,40-37-,49-46-/t59-/m0/s1.

What are the key properties of [(2S)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-octadecoxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

[(2S)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-octadecoxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 915.48 g/mol, XLogP of 18.79, 49 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-octadecoxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 131765877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).