[2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropyl] (Z)-docos-11-enoate

C62H114O6 — CID 138122020

About [2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropyl] (Z)-docos-11-enoate

[2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropyl] (Z)-docos-11-enoate (PubChem CID 138122020) has the molecular formula C62H114O6 and a molecular weight of 955.59 g/mol. Its IUPAC name is [2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropyl] (Z)-docos-11-enoate.

Molecular Properties

• Compound Name: [2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropyl] (Z)-docos-11-enoate
• PubChem CID: 138122020
• Molecular Formula: C62H114O6
• Molecular Weight: 955.59 g/mol
• Exact Mass: 954.86
• IUPAC Name: [2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropyl] (Z)-docos-11-enoate
• SMILES: CCCCCCCC/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCCCC
• InChI: InChI=1S/C62H114O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h29,31-32,35-36,39,59H,4-28,30,33-34,37-38,40-58H2,1-3H3/b31-29-,35-32-,39-36-
• InChIKey: ATNQRPNJDJGTJF-RPKHCBMLSA-N
• XLogP: 20.05
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 55
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.59
LogP ≤ 5	20.05
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-9-enoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropyl] (Z)-docos-11-enoate?

The IUPAC name of [2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropyl] (Z)-docos-11-enoate (CID 138122020) is [2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropyl] (Z)-docos-11-enoate.

What is the SMILES notation for [2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropyl] (Z)-docos-11-enoate?

The canonical SMILES for [2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropyl] (Z)-docos-11-enoate is CCCCCCCC/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCCCC.

What is the InChIKey of [2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropyl] (Z)-docos-11-enoate?

The InChIKey is ATNQRPNJDJGTJF-RPKHCBMLSA-N. The full InChI is InChI=1S/C62H114O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h29,31-32,35-36,39,59H,4-28,30,33-34,37-38,40-58H2,1-3H3/b31-29-,35-32-,39-36-.

What are the key properties of [2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropyl] (Z)-docos-11-enoate?

[2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropyl] (Z)-docos-11-enoate has a molecular weight of 955.59 g/mol, XLogP of 20.05, 55 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropyl] (Z)-docos-11-enoate is sourced from PubChem (CID 138122020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).