[3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate

C71H130O6 — CID 165313887

About [3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate

[3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate (PubChem CID 165313887) has the molecular formula C71H130O6 and a molecular weight of 1079.81 g/mol. Its IUPAC name is [3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate.

Molecular Properties

• Compound Name: [3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate
• PubChem CID: 165313887
• Molecular Formula: C71H130O6
• Molecular Weight: 1079.81 g/mol
• Exact Mass: 1078.99
• IUPAC Name: [3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C71H130O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-35-36-38-39-41-43-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-44-42-40-37-32-30-28-26-23-20-17-14-11-8-5-2/h21-22,24-25,29-32,68H,4-20,23,26-28,33-67H2,1-3H3/b24-21-,25-22-,31-29-,32-30-
• InChIKey: WCXISDCCSQEIDA-MFFWVKKZSA-N
• XLogP: 23.33
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 63
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1079.81
LogP ≤ 5	23.33
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 [3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate?

The IUPAC name of [3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate (CID 165313887) is [3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate.

What is the SMILES notation for [3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate?

The canonical SMILES for [3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate is CCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate?

The InChIKey is WCXISDCCSQEIDA-MFFWVKKZSA-N. The full InChI is InChI=1S/C71H130O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-35-36-38-39-41-43-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-44-42-40-37-32-30-28-26-23-20-17-14-11-8-5-2/h21-22,24-25,29-32,68H,4-20,23,26-28,33-67H2,1-3H3/b24-21-,25-22-,31-29-,32-30-.

What are the key properties of [3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate?

[3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate has a molecular weight of 1079.81 g/mol, XLogP of 23.33, 63 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate is sourced from PubChem (CID 165313887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).