tricyclopentyl-[6-methyl-7-oxo-5-phenyl-10-(2,2,2-trifluoroacetyl)oxydecyl]phosphanium

C34H51F3O3P+ — CID 70545260

IUPACtricyclopentyl-[6-methyl-7-oxo-5-phenyl-10-(2,2,2-trifluoroacetyl)oxydecyl]phosphanium
SMILESCC(C(=O)CCCOC(=O)C(F)(F)F)C(CCCC[P+](C1CCCC1)(C1CCCC1)C1CCCC1)c1ccccc1
InChIInChI=1S/C34H51F3O3P/c1-26(32(38)23-13-24-40-33(39)34(35,36)37)31(27-14-3-2-4-15-27)22-11-12-25-41(28-16-5-6-17-28,29-18-7-8-19-29)30-20-9-10-21-30/h2-4,14-15,26,28-31H,5-13,16-25H2,1H3/q+1
InChIKeyKMESCKAHWVLSIJ-UHFFFAOYSA-N
MW595.75 g/mol
LogP9.88
Rot. Bonds15

About tricyclopentyl-[6-methyl-7-oxo-5-phenyl-10-(2,2,2-trifluoroacetyl)oxydecyl]phosphanium

tricyclopentyl-[6-methyl-7-oxo-5-phenyl-10-(2,2,2-trifluoroacetyl)oxydecyl]phosphanium (PubChem CID 70545260) has the molecular formula C34H51F3O3P+ and a molecular weight of 595.75 g/mol. Its IUPAC name is tricyclopentyl-[6-methyl-7-oxo-5-phenyl-10-(2,2,2-trifluoroacetyl)oxydecyl]phosphanium.

Molecular Properties

Compound Nametricyclopentyl-[6-methyl-7-oxo-5-phenyl-10-(2,2,2-trifluoroacetyl)oxydecyl]phosphanium
PubChem CID70545260
Molecular FormulaC34H51F3O3P+
Molecular Weight595.75 g/mol
Exact Mass595.35
IUPAC Nametricyclopentyl-[6-methyl-7-oxo-5-phenyl-10-(2,2,2-trifluoroacetyl)oxydecyl]phosphanium
SMILESCC(C(=O)CCCOC(=O)C(F)(F)F)C(CCCC[P+](C1CCCC1)(C1CCCC1)C1CCCC1)c1ccccc1
InChIInChI=1S/C34H51F3O3P/c1-26(32(38)23-13-24-40-33(39)34(35,36)37)31(27-14-3-2-4-15-27)22-11-12-25-41(28-16-5-6-17-28,29-18-7-8-19-29)30-20-9-10-21-30/h2-4,14-15,26,28-31H,5-13,16-25H2,1H3/q+1
InChIKeyKMESCKAHWVLSIJ-UHFFFAOYSA-N
XLogP9.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.75
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 tricyclopentyl-[6-methyl-7-oxo-5-phenyl-10-(2,2,2-trifluoroacetyl)oxydecyl]phosphanium?
The IUPAC name of tricyclopentyl-[6-methyl-7-oxo-5-phenyl-10-(2,2,2-trifluoroacetyl)oxydecyl]phosphanium (CID 70545260) is tricyclopentyl-[6-methyl-7-oxo-5-phenyl-10-(2,2,2-trifluoroacetyl)oxydecyl]phosphanium.
What is the SMILES notation for tricyclopentyl-[6-methyl-7-oxo-5-phenyl-10-(2,2,2-trifluoroacetyl)oxydecyl]phosphanium?
The canonical SMILES for tricyclopentyl-[6-methyl-7-oxo-5-phenyl-10-(2,2,2-trifluoroacetyl)oxydecyl]phosphanium is CC(C(=O)CCCOC(=O)C(F)(F)F)C(CCCC[P+](C1CCCC1)(C1CCCC1)C1CCCC1)c1ccccc1.
What is the InChIKey of tricyclopentyl-[6-methyl-7-oxo-5-phenyl-10-(2,2,2-trifluoroacetyl)oxydecyl]phosphanium?
The InChIKey is KMESCKAHWVLSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51F3O3P/c1-26(32(38)23-13-24-40-33(39)34(35,36)37)31(27-14-3-2-4-15-27)22-11-12-25-41(28-16-5-6-17-28,29-18-7-8-19-29)30-20-9-10-21-30/h2-4,14-15,26,28-31H,5-13,16-25H2,1H3/q+1.
What are the key properties of tricyclopentyl-[6-methyl-7-oxo-5-phenyl-10-(2,2,2-trifluoroacetyl)oxydecyl]phosphanium?
tricyclopentyl-[6-methyl-7-oxo-5-phenyl-10-(2,2,2-trifluoroacetyl)oxydecyl]phosphanium has a molecular weight of 595.75 g/mol, XLogP of 9.88, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tricyclopentyl-[6-methyl-7-oxo-5-phenyl-10-(2,2,2-trifluoroacetyl)oxydecyl]phosphanium is sourced from PubChem (CID 70545260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).