[1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-henicos-9-enoate

C63H106O6 — CID 138233453

About [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-henicos-9-enoate

[1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-henicos-9-enoate (PubChem CID 138233453) has the molecular formula C63H106O6 and a molecular weight of 959.53 g/mol. Its IUPAC name is [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-henicos-9-enoate.

Molecular Properties

• Compound Name: [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-henicos-9-enoate
• PubChem CID: 138233453
• Molecular Formula: C63H106O6
• Molecular Weight: 959.53 g/mol
• Exact Mass: 958.80
• IUPAC Name: [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-henicos-9-enoate
• SMILES: CCC/C=C\C=C/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC/C=C\C=C/CCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCCCC
• InChI: InChI=1S/C63H106O6/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-33-31-29-26-23-20-17-14-11-8-5-2/h10,13,16,18-19,21-22,24-25,27-28,30,32-33,35-36,60H,4-9,11-12,14-15,17,20,23,26,29,31,34,37-59H2,1-3H3/b13-10-,19-16-,21-18-,25-22-,27-24-,30-28-,35-32-,36-33-
• InChIKey: PBPOLYJHPHRMPH-HOKZOEIKSA-N
• XLogP: 19.32
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 51
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.53
LogP ≤ 5	19.32
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'}, {'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-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-henicos-9-enoate?

The IUPAC name of [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-henicos-9-enoate (CID 138233453) is [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-henicos-9-enoate.

What is the SMILES notation for [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-henicos-9-enoate?

The canonical SMILES for [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-henicos-9-enoate is CCC/C=C\C=C/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC/C=C\C=C/CCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCCCC.

What is the InChIKey of [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-henicos-9-enoate?

The InChIKey is PBPOLYJHPHRMPH-HOKZOEIKSA-N. The full InChI is InChI=1S/C63H106O6/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-33-31-29-26-23-20-17-14-11-8-5-2/h10,13,16,18-19,21-22,24-25,27-28,30,32-33,35-36,60H,4-9,11-12,14-15,17,20,23,26,29,31,34,37-59H2,1-3H3/b13-10-,19-16-,21-18-,25-22-,27-24-,30-28-,35-32-,36-33-.

What are the key properties of [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-henicos-9-enoate?

[1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-henicos-9-enoate has a molecular weight of 959.53 g/mol, XLogP of 19.32, 51 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-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropan-2-yl] (Z)-henicos-9-enoate is sourced from PubChem (CID 138233453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).