[2-[(Z)-henicos-11-enoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] tricosanoate

C63H112O6 — CID 165242126

About [2-[(Z)-henicos-11-enoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] tricosanoate

[2-[(Z)-henicos-11-enoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] tricosanoate (PubChem CID 165242126) has the molecular formula C63H112O6 and a molecular weight of 965.58 g/mol. Its IUPAC name is [2-[(Z)-henicos-11-enoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] tricosanoate.

Molecular Properties

• Compound Name: [2-[(Z)-henicos-11-enoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] tricosanoate
• PubChem CID: 165242126
• Molecular Formula: C63H112O6
• Molecular Weight: 965.58 g/mol
• Exact Mass: 964.85
• IUPAC Name: [2-[(Z)-henicos-11-enoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] tricosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C63H112O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-34-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h9,12,18,21,28,30,37,40,46,49,60H,4-8,10-11,13-17,19-20,22-27,29,31-36,38-39,41-45,47-48,50-59H2,1-3H3/b12-9-,21-18-,30-28-,40-37-,49-46-
• InChIKey: KKDSHKSHDFLPBV-ZFOJRBIQSA-N
• XLogP: 19.99
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 54
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.58
LogP ≤ 5	19.99
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-[(Z)-henicos-11-enoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] tricosanoate?

The IUPAC name of [2-[(Z)-henicos-11-enoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] tricosanoate (CID 165242126) is [2-[(Z)-henicos-11-enoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] tricosanoate.

What is the SMILES notation for [2-[(Z)-henicos-11-enoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] tricosanoate?

The canonical SMILES for [2-[(Z)-henicos-11-enoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] tricosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCCC.

What is the InChIKey of [2-[(Z)-henicos-11-enoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] tricosanoate?

The InChIKey is KKDSHKSHDFLPBV-ZFOJRBIQSA-N. The full InChI is InChI=1S/C63H112O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-34-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h9,12,18,21,28,30,37,40,46,49,60H,4-8,10-11,13-17,19-20,22-27,29,31-36,38-39,41-45,47-48,50-59H2,1-3H3/b12-9-,21-18-,30-28-,40-37-,49-46-.

What are the key properties of [2-[(Z)-henicos-11-enoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] tricosanoate?

[2-[(Z)-henicos-11-enoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] tricosanoate has a molecular weight of 965.58 g/mol, XLogP of 19.99, 54 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-henicos-11-enoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] tricosanoate is sourced from PubChem (CID 165242126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).