11-(oxan-2-yloxy)undec-4-enyl-triphenylphosphanium iodide

C34H44IO2P — CID 175312543

IUPAC11-(oxan-2-yloxy)undec-4-enyl-triphenylphosphanium iodide
SMILESC(=CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)CCCCCCOC1CCCCO1.[I-]
InChIInChI=1S/C34H44O2P.HI/c1(2-4-6-18-28-35-34-27-17-19-29-36-34)3-5-7-20-30-37(31-21-11-8-12-22-31,32-23-13-9-14-24-32)33-25-15-10-16-26-33;/h3,5,8-16,21-26,34H,1-2,4,6-7,17-20,27-30H2;1H/q+1;/p-1
InChIKeyCPHOCPBZEUUOBE-UHFFFAOYSA-M
MW642.60 g/mol
LogP4.81
Rot. Bonds15

About 11-(oxan-2-yloxy)undec-4-enyl-triphenylphosphanium iodide

11-(oxan-2-yloxy)undec-4-enyl-triphenylphosphanium iodide (PubChem CID 175312543) has the molecular formula C34H44IO2P and a molecular weight of 642.60 g/mol. Its IUPAC name is 11-(oxan-2-yloxy)undec-4-enyl-triphenylphosphanium iodide.

Molecular Properties

Compound Name11-(oxan-2-yloxy)undec-4-enyl-triphenylphosphanium iodide
PubChem CID175312543
Molecular FormulaC34H44IO2P
Molecular Weight642.60 g/mol
Exact Mass642.21
IUPAC Name11-(oxan-2-yloxy)undec-4-enyl-triphenylphosphanium iodide
SMILESC(=CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)CCCCCCOC1CCCCO1.[I-]
InChIInChI=1S/C34H44O2P.HI/c1(2-4-6-18-28-35-34-27-17-19-29-36-34)3-5-7-20-30-37(31-21-11-8-12-22-31,32-23-13-9-14-24-32)33-25-15-10-16-26-33;/h3,5,8-16,21-26,34H,1-2,4,6-7,17-20,27-30H2;1H/q+1;/p-1
InChIKeyCPHOCPBZEUUOBE-UHFFFAOYSA-M
XLogP4.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.60
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-11-diphenylphosphorylundec-7-enoxy]oxane
CID 12790960
(2R)-2-[(E)-dodec-5-enoxy]oxane
CID 125486255
2-[(6Z,12Z)-octadeca-6,12-dienoxy]oxane
CID 163386037
(2S)-2-[(5Z,9Z)-trideca-5,9-dienoxy]oxane
CID 125486039
(5Z,14Z)-19-(oxan-2-yloxy)nonadeca-5,14-dien-1-ol
CID 153316547
2-[(E)-dec-3-enoxy]oxane
CID 15649194
2-[(Z)-6-(oxan-2-yloxy)hex-1-enyl]pyridine
CID 10355306
2-[(E)-11-iodoundec-10-enoxy]oxane
CID 11280429
(6Z,9E)-12-(oxan-2-yloxy)dodeca-6,9-dien-1-ol
CID 70506066
[(E)-23-(1,3-dioxolan-2-yl)tricos-12-enyl]-triphenylphosphanium
CID 10794749
2-[(Z)-7-diphenylphosphorylhept-3-enoxy]oxane
CID 70565788
3-[(Z)-9-(oxan-2-yloxy)non-3-enyl]pyridine
CID 10851984

Frequently Asked Questions

What is the IUPAC name of 11-(oxan-2-yloxy)undec-4-enyl-triphenylphosphanium iodide?
The IUPAC name of 11-(oxan-2-yloxy)undec-4-enyl-triphenylphosphanium iodide (CID 175312543) is 11-(oxan-2-yloxy)undec-4-enyl-triphenylphosphanium iodide.
What is the SMILES notation for 11-(oxan-2-yloxy)undec-4-enyl-triphenylphosphanium iodide?
The canonical SMILES for 11-(oxan-2-yloxy)undec-4-enyl-triphenylphosphanium iodide is C(=CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)CCCCCCOC1CCCCO1.[I-].
What is the InChIKey of 11-(oxan-2-yloxy)undec-4-enyl-triphenylphosphanium iodide?
The InChIKey is CPHOCPBZEUUOBE-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H44O2P.HI/c1(2-4-6-18-28-35-34-27-17-19-29-36-34)3-5-7-20-30-37(31-21-11-8-12-22-31,32-23-13-9-14-24-32)33-25-15-10-16-26-33;/h3,5,8-16,21-26,34H,1-2,4,6-7,17-20,27-30H2;1H/q+1;/p-1.
What are the key properties of 11-(oxan-2-yloxy)undec-4-enyl-triphenylphosphanium iodide?
11-(oxan-2-yloxy)undec-4-enyl-triphenylphosphanium iodide has a molecular weight of 642.60 g/mol, XLogP of 4.81, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(oxan-2-yloxy)undec-4-enyl-triphenylphosphanium iodide is sourced from PubChem (CID 175312543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).