hexyl-oxo-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]phosphanium

C21H32O2P+ — CID 174400594

IUPAChexyl-oxo-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]phosphanium
SMILESCCCCCC[P+](=O)C1(C(=O)c2c(C)cc(C)cc2C)CCCC1
InChIInChI=1S/C21H32O2P/c1-5-6-7-10-13-24(23)21(11-8-9-12-21)20(22)19-17(3)14-16(2)15-18(19)4/h14-15H,5-13H2,1-4H3/q+1
InChIKeyPIKNEVBHIMNWIA-UHFFFAOYSA-N
MW347.46 g/mol
LogP6.52
Rot. Bonds8

About hexyl-oxo-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]phosphanium

hexyl-oxo-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]phosphanium (PubChem CID 174400594) has the molecular formula C21H32O2P+ and a molecular weight of 347.46 g/mol. Its IUPAC name is hexyl-oxo-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]phosphanium.

Molecular Properties

Compound Namehexyl-oxo-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]phosphanium
PubChem CID174400594
Molecular FormulaC21H32O2P+
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Namehexyl-oxo-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]phosphanium
SMILESCCCCCC[P+](=O)C1(C(=O)c2c(C)cc(C)cc2C)CCCC1
InChIInChI=1S/C21H32O2P/c1-5-6-7-10-13-24(23)21(11-8-9-12-21)20(22)19-17(3)14-16(2)15-18(19)4/h14-15H,5-13H2,1-4H3/q+1
InChIKeyPIKNEVBHIMNWIA-UHFFFAOYSA-N
XLogP6.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.46
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexyl-oxo-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]phosphanium?
The IUPAC name of hexyl-oxo-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]phosphanium (CID 174400594) is hexyl-oxo-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]phosphanium.
What is the SMILES notation for hexyl-oxo-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]phosphanium?
The canonical SMILES for hexyl-oxo-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]phosphanium is CCCCCC[P+](=O)C1(C(=O)c2c(C)cc(C)cc2C)CCCC1.
What is the InChIKey of hexyl-oxo-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]phosphanium?
The InChIKey is PIKNEVBHIMNWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2P/c1-5-6-7-10-13-24(23)21(11-8-9-12-21)20(22)19-17(3)14-16(2)15-18(19)4/h14-15H,5-13H2,1-4H3/q+1.
What are the key properties of hexyl-oxo-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]phosphanium?
hexyl-oxo-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]phosphanium has a molecular weight of 347.46 g/mol, XLogP of 6.52, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl-oxo-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]phosphanium is sourced from PubChem (CID 174400594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).