[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-tetracos-13-enoate

C73H130O6 — CID 165321492

About [3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-tetracos-13-enoate

[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-tetracos-13-enoate (PubChem CID 165321492) has the molecular formula C73H130O6 and a molecular weight of 1103.84 g/mol. Its IUPAC name is [3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-tetracos-13-enoate.

Molecular Properties

• Compound Name: [3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-tetracos-13-enoate
• PubChem CID: 165321492
• Molecular Formula: C73H130O6
• Molecular Weight: 1103.84 g/mol
• Exact Mass: 1102.99
• IUPAC Name: [3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-tetracos-13-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C73H130O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-39-42-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-44-41-38-33-30-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,30-32,34-35,38,41,70H,4-8,10-11,13-17,19-20,22-26,28-29,33,36-37,39-40,42-69H2,1-3H3/b12-9-,21-18-,30-27-,34-31-,35-32-,41-38-
• InChIKey: XHGHFIXDANUWQY-IQDAOFBGSA-N
• XLogP: 23.67
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 63
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1103.84
LogP ≤ 5	23.67
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-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-tetracos-13-enoate?

The IUPAC name of [3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-tetracos-13-enoate (CID 165321492) is [3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-tetracos-13-enoate.

What is the SMILES notation for [3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-tetracos-13-enoate?

The canonical SMILES for [3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-tetracos-13-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-tetracos-13-enoate?

The InChIKey is XHGHFIXDANUWQY-IQDAOFBGSA-N. The full InChI is InChI=1S/C73H130O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-39-42-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-44-41-38-33-30-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,30-32,34-35,38,41,70H,4-8,10-11,13-17,19-20,22-26,28-29,33,36-37,39-40,42-69H2,1-3H3/b12-9-,21-18-,30-27-,34-31-,35-32-,41-38-.

What are the key properties of [3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-tetracos-13-enoate?

[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-tetracos-13-enoate has a molecular weight of 1103.84 g/mol, XLogP of 23.67, 63 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-tetracos-13-enoate is sourced from PubChem (CID 165321492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).