[(2E,4E)-5-[(4R)-4-hexadecanoyloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium bromide

C49H66BrO3P — CID 134348773

About [(2E,4E)-5-[(4R)-4-hexadecanoyloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium bromide

[(2E,4E)-5-[(4R)-4-hexadecanoyloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium bromide (PubChem CID 134348773) has the molecular formula C49H66BrO3P and a molecular weight of 813.94 g/mol. Its IUPAC name is [(2E,4E)-5-[(4R)-4-hexadecanoyloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium bromide.

Molecular Properties

• Compound Name: [(2E,4E)-5-[(4R)-4-hexadecanoyloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium bromide
• PubChem CID: 134348773
• Molecular Formula: C49H66BrO3P
• Molecular Weight: 813.94 g/mol
• Exact Mass: 812.39
• IUPAC Name: [(2E,4E)-5-[(4R)-4-hexadecanoyloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium bromide
• SMILES: CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(C)(C)C(/C=C/C(C)=C/C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O.[Br-]
• InChI: InChI=1S/C49H66O3P.BrH/c1-6-7-8-9-10-11-12-13-14-15-16-17-27-34-47(50)52-46-39-49(4,5)45(41(3)48(46)51)36-35-40(2)37-38-53(42-28-21-18-22-29-42,43-30-23-19-24-31-43)44-32-25-20-26-33-44;/h18-26,28-33,35-37,46H,6-17,27,34,38-39H2,1-5H3;1H/q+1;/p-1/b36-35+,40-37+;/t46-;/m1./s1
• InChIKey: QZGZXRSOPFPARA-RCMJHUFQSA-M
• XLogP: 9.20
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.94
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-5-[(4R)-4-hexadecanoyloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium bromide?

The IUPAC name of [(2E,4E)-5-[(4R)-4-hexadecanoyloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium bromide (CID 134348773) is [(2E,4E)-5-[(4R)-4-hexadecanoyloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium bromide.

What is the SMILES notation for [(2E,4E)-5-[(4R)-4-hexadecanoyloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium bromide?

The canonical SMILES for [(2E,4E)-5-[(4R)-4-hexadecanoyloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium bromide is CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(C)(C)C(/C=C/C(C)=C/C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O.[Br-].

What is the InChIKey of [(2E,4E)-5-[(4R)-4-hexadecanoyloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium bromide?

The InChIKey is QZGZXRSOPFPARA-RCMJHUFQSA-M. The full InChI is InChI=1S/C49H66O3P.BrH/c1-6-7-8-9-10-11-12-13-14-15-16-17-27-34-47(50)52-46-39-49(4,5)45(41(3)48(46)51)36-35-40(2)37-38-53(42-28-21-18-22-29-42,43-30-23-19-24-31-43)44-32-25-20-26-33-44;/h18-26,28-33,35-37,46H,6-17,27,34,38-39H2,1-5H3;1H/q+1;/p-1/b36-35+,40-37+;/t46-;/m1./s1.

What are the key properties of [(2E,4E)-5-[(4R)-4-hexadecanoyloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium bromide?

[(2E,4E)-5-[(4R)-4-hexadecanoyloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium bromide has a molecular weight of 813.94 g/mol, XLogP of 9.20, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E,4E)-5-[(4R)-4-hexadecanoyloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium bromide is sourced from PubChem (CID 134348773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).