3-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]propyl-triphenylphosphanium

C36H50O2P+ — CID 10604506

IUPAC3-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]propyl-triphenylphosphanium
SMILESCCCCCCCCCC[C@@H]1OC(C)(C)O[C@@H]1CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H50O2P/c1-4-5-6-7-8-9-10-20-28-34-35(38-36(2,3)37-34)29-21-30-39(31-22-14-11-15-23-31,32-24-16-12-17-25-32)33-26-18-13-19-27-33/h11-19,22-27,34-35H,4-10,20-21,28-30H2,1-3H3/q+1/t34-,35+/m0/s1
InChIKeyRYHDSNNBRRGLPC-OIDHKYIRSA-N
MW545.77 g/mol
LogP8.81
Rot. Bonds16

About 3-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]propyl-triphenylphosphanium

3-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]propyl-triphenylphosphanium (PubChem CID 10604506) has the molecular formula C36H50O2P+ and a molecular weight of 545.77 g/mol. Its IUPAC name is 3-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]propyl-triphenylphosphanium.

Molecular Properties

Compound Name3-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]propyl-triphenylphosphanium
PubChem CID10604506
Molecular FormulaC36H50O2P+
Molecular Weight545.77 g/mol
Exact Mass545.35
IUPAC Name3-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]propyl-triphenylphosphanium
SMILESCCCCCCCCCC[C@@H]1OC(C)(C)O[C@@H]1CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H50O2P/c1-4-5-6-7-8-9-10-20-28-34-35(38-36(2,3)37-34)29-21-30-39(31-22-14-11-15-23-31,32-24-16-12-17-25-32)33-26-18-13-19-27-33/h11-19,22-27,34-35H,4-10,20-21,28-30H2,1-3H3/q+1/t34-,35+/m0/s1
InChIKeyRYHDSNNBRRGLPC-OIDHKYIRSA-N
XLogP8.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.77
LogP ≤ 58.81
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 3-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]propyl-triphenylphosphanium?
The IUPAC name of 3-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]propyl-triphenylphosphanium (CID 10604506) is 3-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]propyl-triphenylphosphanium.
What is the SMILES notation for 3-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]propyl-triphenylphosphanium?
The canonical SMILES for 3-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]propyl-triphenylphosphanium is CCCCCCCCCC[C@@H]1OC(C)(C)O[C@@H]1CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]propyl-triphenylphosphanium?
The InChIKey is RYHDSNNBRRGLPC-OIDHKYIRSA-N. The full InChI is InChI=1S/C36H50O2P/c1-4-5-6-7-8-9-10-20-28-34-35(38-36(2,3)37-34)29-21-30-39(31-22-14-11-15-23-31,32-24-16-12-17-25-32)33-26-18-13-19-27-33/h11-19,22-27,34-35H,4-10,20-21,28-30H2,1-3H3/q+1/t34-,35+/m0/s1.
What are the key properties of 3-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]propyl-triphenylphosphanium?
3-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]propyl-triphenylphosphanium has a molecular weight of 545.77 g/mol, XLogP of 8.81, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]propyl-triphenylphosphanium is sourced from PubChem (CID 10604506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).