[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-tetracos-13-enoate

C70H126O6 — CID 165233875

About [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-tetracos-13-enoate

[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-tetracos-13-enoate (PubChem CID 165233875) has the molecular formula C70H126O6 and a molecular weight of 1063.77 g/mol. Its IUPAC name is [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-tetracos-13-enoate.

Molecular Properties

• Compound Name: [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-tetracos-13-enoate
• PubChem CID: 165233875
• Molecular Formula: C70H126O6
• Molecular Weight: 1063.77 g/mol
• Exact Mass: 1062.96
• IUPAC Name: [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-tetracos-13-enoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C70H126O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-37-39-42-45-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-47-44-41-38-33-30-27-24-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-46-43-40-36-32-29-26-23-20-17-14-11-8-5-2/h17,20,26,29-31,33-34,36,40,67H,4-16,18-19,21-25,27-28,32,35,37-39,41-66H2,1-3H3/b20-17-,29-26-,33-30-,34-31-,40-36-
• InChIKey: JDTDBNMBLVKRGP-SQDRMOSZSA-N
• XLogP: 22.72
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 61
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1063.77
LogP ≤ 5	22.72
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-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-tetracos-13-enoate?

The IUPAC name of [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-tetracos-13-enoate (CID 165233875) is [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-tetracos-13-enoate.

What is the SMILES notation for [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-tetracos-13-enoate?

The canonical SMILES for [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-tetracos-13-enoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-tetracos-13-enoate?

The InChIKey is JDTDBNMBLVKRGP-SQDRMOSZSA-N. The full InChI is InChI=1S/C70H126O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-37-39-42-45-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-47-44-41-38-33-30-27-24-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-46-43-40-36-32-29-26-23-20-17-14-11-8-5-2/h17,20,26,29-31,33-34,36,40,67H,4-16,18-19,21-25,27-28,32,35,37-39,41-66H2,1-3H3/b20-17-,29-26-,33-30-,34-31-,40-36-.

What are the key properties of [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-tetracos-13-enoate?

[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-tetracos-13-enoate has a molecular weight of 1063.77 g/mol, XLogP of 22.72, 61 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-tetracos-13-enoate is sourced from PubChem (CID 165233875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).