[(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-13-enoate

C63H112O6 — CID 131761347

About [(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-13-enoate

[(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-13-enoate (PubChem CID 131761347) has the molecular formula C63H112O6 and a molecular weight of 965.58 g/mol. Its IUPAC name is [(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-13-enoate.

Molecular Properties

• Compound Name: [(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-13-enoate
• PubChem CID: 131761347
• Molecular Formula: C63H112O6
• Molecular Weight: 965.58 g/mol
• Exact Mass: 964.85
• IUPAC Name: [(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-13-enoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C63H112O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-34-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h18,21,25-29,34,42,45,60H,4-17,19-20,22-24,30-33,35-41,43-44,46-59H2,1-3H3/b21-18-,28-25-,29-26-,34-27-,45-42-/t60-/m0/s1
• InChIKey: IFRXOEIIKSFQOO-RDOOSSCFSA-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 [(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-13-enoate?

The IUPAC name of [(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-13-enoate (CID 131761347) is [(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-13-enoate.

What is the SMILES notation for [(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-13-enoate?

The canonical SMILES for [(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-13-enoate is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-13-enoate?

The InChIKey is IFRXOEIIKSFQOO-RDOOSSCFSA-N. The full InChI is InChI=1S/C63H112O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-34-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h18,21,25-29,34,42,45,60H,4-17,19-20,22-24,30-33,35-41,43-44,46-59H2,1-3H3/b21-18-,28-25-,29-26-,34-27-,45-42-/t60-/m0/s1.

What are the key properties of [(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-13-enoate?

[(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-13-enoate 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 [(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-13-enoate is sourced from PubChem (CID 131761347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).