[1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate

C61H102O6 — CID 138308660

About [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate

[1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate (PubChem CID 138308660) has the molecular formula C61H102O6 and a molecular weight of 931.48 g/mol. Its IUPAC name is [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate.

Molecular Properties

• Compound Name: [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate
• PubChem CID: 138308660
• Molecular Formula: C61H102O6
• Molecular Weight: 931.48 g/mol
• Exact Mass: 930.77
• IUPAC Name: [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate
• SMILES: CCC/C=C\C=C/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C=C/C=C\CCCCCCC
• InChI: InChI=1S/C61H102O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-32-30-28-26-23-20-17-14-11-8-5-2/h10,13,16,19,22-23,25-34,58H,4-9,11-12,14-15,17-18,20-21,24,35-57H2,1-3H3/b13-10-,19-16-,25-22-,26-23-,29-27-,30-28-,33-31-,34-32-
• InChIKey: YUBAROSOIKEIDK-LXDODDBLSA-N
• XLogP: 18.54
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 49
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.48
LogP ≤ 5	18.54
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

The IUPAC name of [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate (CID 138308660) is [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate.

What is the SMILES notation for [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

The canonical SMILES for [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate is CCC/C=C\C=C/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C=C/C=C\CCCCCCC.

What is the InChIKey of [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

The InChIKey is YUBAROSOIKEIDK-LXDODDBLSA-N. The full InChI is InChI=1S/C61H102O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-32-30-28-26-23-20-17-14-11-8-5-2/h10,13,16,19,22-23,25-34,58H,4-9,11-12,14-15,17-18,20-21,24,35-57H2,1-3H3/b13-10-,19-16-,25-22-,26-23-,29-27-,30-28-,33-31-,34-32-.

What are the key properties of [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

[1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate has a molecular weight of 931.48 g/mol, XLogP of 18.54, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate is sourced from PubChem (CID 138308660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).