2,3-di(pentadecanoyloxy)propyl (9Z,11Z,13Z)-henicosa-9,11,13-trienoate

C54H98O6 — CID 138305334

About 2,3-di(pentadecanoyloxy)propyl (9Z,11Z,13Z)-henicosa-9,11,13-trienoate

2,3-di(pentadecanoyloxy)propyl (9Z,11Z,13Z)-henicosa-9,11,13-trienoate (PubChem CID 138305334) has the molecular formula C54H98O6 and a molecular weight of 843.37 g/mol. Its IUPAC name is 2,3-di(pentadecanoyloxy)propyl (9Z,11Z,13Z)-henicosa-9,11,13-trienoate.

Molecular Properties

• Compound Name: 2,3-di(pentadecanoyloxy)propyl (9Z,11Z,13Z)-henicosa-9,11,13-trienoate
• PubChem CID: 138305334
• Molecular Formula: C54H98O6
• Molecular Weight: 843.37 g/mol
• Exact Mass: 842.74
• IUPAC Name: 2,3-di(pentadecanoyloxy)propyl (9Z,11Z,13Z)-henicosa-9,11,13-trienoate
• SMILES: CCCCCCC/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C54H98O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-35-38-41-44-47-53(56)59-50-51(60-54(57)48-45-42-39-36-32-24-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-31-23-20-17-14-11-8-5-2/h22,25-29,51H,4-21,23-24,30-50H2,1-3H3/b25-22-,27-26-,29-28-
• InChIKey: YJNPUUKBDWYBOW-WAJIXTDYSA-N
• XLogP: 16.93
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.37
LogP ≤ 5	16.93
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-di(pentadecanoyloxy)propyl (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

The IUPAC name of 2,3-di(pentadecanoyloxy)propyl (9Z,11Z,13Z)-henicosa-9,11,13-trienoate (CID 138305334) is 2,3-di(pentadecanoyloxy)propyl (9Z,11Z,13Z)-henicosa-9,11,13-trienoate.

What is the SMILES notation for 2,3-di(pentadecanoyloxy)propyl (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

The canonical SMILES for 2,3-di(pentadecanoyloxy)propyl (9Z,11Z,13Z)-henicosa-9,11,13-trienoate is CCCCCCC/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC.

What is the InChIKey of 2,3-di(pentadecanoyloxy)propyl (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

The InChIKey is YJNPUUKBDWYBOW-WAJIXTDYSA-N. The full InChI is InChI=1S/C54H98O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-35-38-41-44-47-53(56)59-50-51(60-54(57)48-45-42-39-36-32-24-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-31-23-20-17-14-11-8-5-2/h22,25-29,51H,4-21,23-24,30-50H2,1-3H3/b25-22-,27-26-,29-28-.

What are the key properties of 2,3-di(pentadecanoyloxy)propyl (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

2,3-di(pentadecanoyloxy)propyl (9Z,11Z,13Z)-henicosa-9,11,13-trienoate has a molecular weight of 843.37 g/mol, XLogP of 16.93, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-di(pentadecanoyloxy)propyl (9Z,11Z,13Z)-henicosa-9,11,13-trienoate is sourced from PubChem (CID 138305334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).