2-oxooctyl(triphenyl)phosphanium iodide

C26H30IOP — CID 158193505

IUPAC2-oxooctyl(triphenyl)phosphanium iodide
SMILESCCCCCCC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C26H30OP.HI/c1-2-3-4-8-15-23(27)22-28(24-16-9-5-10-17-24,25-18-11-6-12-19-25)26-20-13-7-14-21-26;/h5-7,9-14,16-21H,2-4,8,15,22H2,1H3;1H/q+1;/p-1
InChIKeyGABBEILMQFYEDX-UHFFFAOYSA-M
MW516.40 g/mol
LogP2.52
Rot. Bonds10

About 2-oxooctyl(triphenyl)phosphanium iodide

2-oxooctyl(triphenyl)phosphanium iodide (PubChem CID 158193505) has the molecular formula C26H30IOP and a molecular weight of 516.40 g/mol. Its IUPAC name is 2-oxooctyl(triphenyl)phosphanium iodide.

Molecular Properties

Compound Name2-oxooctyl(triphenyl)phosphanium iodide
PubChem CID158193505
Molecular FormulaC26H30IOP
Molecular Weight516.40 g/mol
Exact Mass516.11
IUPAC Name2-oxooctyl(triphenyl)phosphanium iodide
SMILESCCCCCCC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C26H30OP.HI/c1-2-3-4-8-15-23(27)22-28(24-16-9-5-10-17-24,25-18-11-6-12-19-25)26-20-13-7-14-21-26;/h5-7,9-14,16-21H,2-4,8,15,22H2,1H3;1H/q+1;/p-1
InChIKeyGABBEILMQFYEDX-UHFFFAOYSA-M
XLogP2.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.40
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-oxopentyl(triphenyl)phosphanium
CID 20542903
(6-chloro-2-oxohexyl)-triphenylphosphanium chloride
CID 20526427
1,1'-biphenyl;heptadecan-9-one
CID 19613965
dodecyl(triphenyl)phosphanium iodide
CID 22245251
(2-oxo-3-triphenylphosphaniumylpropyl)-triphenylphosphanium;dihydrobromide
CID 126957206
benzyl(triphenyl)phosphanium;octadecanoate
CID 22595223
hexyl(triphenyl)phosphanium
CID 2724570
1-phenylheptadecan-2-one
CID 12920609
decanoate;phenylmercury(1+)
CID 70457724
triphenyl(undecyl)phosphanium chloride
CID 22921220
dodecyl(triphenyl)phosphanium fluoride
CID 88725542
9-carboxynonyl(triphenyl)phosphanium iodide
CID 126698035

Frequently Asked Questions

What is the IUPAC name of 2-oxooctyl(triphenyl)phosphanium iodide?
The IUPAC name of 2-oxooctyl(triphenyl)phosphanium iodide (CID 158193505) is 2-oxooctyl(triphenyl)phosphanium iodide.
What is the SMILES notation for 2-oxooctyl(triphenyl)phosphanium iodide?
The canonical SMILES for 2-oxooctyl(triphenyl)phosphanium iodide is CCCCCCC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-].
What is the InChIKey of 2-oxooctyl(triphenyl)phosphanium iodide?
The InChIKey is GABBEILMQFYEDX-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H30OP.HI/c1-2-3-4-8-15-23(27)22-28(24-16-9-5-10-17-24,25-18-11-6-12-19-25)26-20-13-7-14-21-26;/h5-7,9-14,16-21H,2-4,8,15,22H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-oxooctyl(triphenyl)phosphanium iodide?
2-oxooctyl(triphenyl)phosphanium iodide has a molecular weight of 516.40 g/mol, XLogP of 2.52, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxooctyl(triphenyl)phosphanium iodide is sourced from PubChem (CID 158193505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).