[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] nonacosanoate

C75H142O6 — CID 165273917

About [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] nonacosanoate

[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] nonacosanoate (PubChem CID 165273917) has the molecular formula C75H142O6 and a molecular weight of 1139.95 g/mol. Its IUPAC name is [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] nonacosanoate.

Molecular Properties

• Compound Name: [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] nonacosanoate
• PubChem CID: 165273917
• Molecular Formula: C75H142O6
• Molecular Weight: 1139.95 g/mol
• Exact Mass: 1139.08
• IUPAC Name: [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] nonacosanoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C75H142O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-36-37-38-39-40-42-44-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-46-43-33-30-27-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-45-41-32-29-26-23-20-17-14-11-8-5-2/h26,29-30,33,72H,4-25,27-28,31-32,34-71H2,1-3H3/b29-26-,33-30-
• InChIKey: PGWJRWVQOZIRHU-GCRUHQJDSA-N
• XLogP: 25.34
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 69
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1139.95
LogP ≤ 5	25.34
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)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] nonacosanoate?

The IUPAC name of [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] nonacosanoate (CID 165273917) is [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] nonacosanoate.

What is the SMILES notation for [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] nonacosanoate?

The canonical SMILES for [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] nonacosanoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] nonacosanoate?

The InChIKey is PGWJRWVQOZIRHU-GCRUHQJDSA-N. The full InChI is InChI=1S/C75H142O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-36-37-38-39-40-42-44-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-46-43-33-30-27-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-45-41-32-29-26-23-20-17-14-11-8-5-2/h26,29-30,33,72H,4-25,27-28,31-32,34-71H2,1-3H3/b29-26-,33-30-.

What are the key properties of [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] nonacosanoate?

[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] nonacosanoate has a molecular weight of 1139.95 g/mol, XLogP of 25.34, 69 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] nonacosanoate is sourced from PubChem (CID 165273917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).