3-(4,4-dimethyl-1,3-dioxolan-2-yl)but-2-enyl-triphenylphosphanium chloride

C27H30ClO2P — CID 88694962

IUPAC3-(4,4-dimethyl-1,3-dioxolan-2-yl)but-2-enyl-triphenylphosphanium chloride
SMILESCC(=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C1OCC(C)(C)O1.[Cl-]
InChIInChI=1S/C27H30O2P.ClH/c1-22(26-28-21-27(2,3)29-26)19-20-30(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25;/h4-19,26H,20-21H2,1-3H3;1H/q+1;/p-1
InChIKeyWCUZXYJLCIQCED-UHFFFAOYSA-M
MW452.96 g/mol
LogP2.08
Rot. Bonds6

About 3-(4,4-dimethyl-1,3-dioxolan-2-yl)but-2-enyl-triphenylphosphanium chloride

3-(4,4-dimethyl-1,3-dioxolan-2-yl)but-2-enyl-triphenylphosphanium chloride (PubChem CID 88694962) has the molecular formula C27H30ClO2P and a molecular weight of 452.96 g/mol. Its IUPAC name is 3-(4,4-dimethyl-1,3-dioxolan-2-yl)but-2-enyl-triphenylphosphanium chloride.

Molecular Properties

Compound Name3-(4,4-dimethyl-1,3-dioxolan-2-yl)but-2-enyl-triphenylphosphanium chloride
PubChem CID88694962
Molecular FormulaC27H30ClO2P
Molecular Weight452.96 g/mol
Exact Mass452.17
IUPAC Name3-(4,4-dimethyl-1,3-dioxolan-2-yl)but-2-enyl-triphenylphosphanium chloride
SMILESCC(=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C1OCC(C)(C)O1.[Cl-]
InChIInChI=1S/C27H30O2P.ClH/c1-22(26-28-21-27(2,3)29-26)19-20-30(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25;/h4-19,26H,20-21H2,1-3H3;1H/q+1;/p-1
InChIKeyWCUZXYJLCIQCED-UHFFFAOYSA-M
XLogP2.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethyl-1,3-dioxolan-2-yl)but-2-enyl-triphenylphosphanium chloride?
The IUPAC name of 3-(4,4-dimethyl-1,3-dioxolan-2-yl)but-2-enyl-triphenylphosphanium chloride (CID 88694962) is 3-(4,4-dimethyl-1,3-dioxolan-2-yl)but-2-enyl-triphenylphosphanium chloride.
What is the SMILES notation for 3-(4,4-dimethyl-1,3-dioxolan-2-yl)but-2-enyl-triphenylphosphanium chloride?
The canonical SMILES for 3-(4,4-dimethyl-1,3-dioxolan-2-yl)but-2-enyl-triphenylphosphanium chloride is CC(=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C1OCC(C)(C)O1.[Cl-].
What is the InChIKey of 3-(4,4-dimethyl-1,3-dioxolan-2-yl)but-2-enyl-triphenylphosphanium chloride?
The InChIKey is WCUZXYJLCIQCED-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H30O2P.ClH/c1-22(26-28-21-27(2,3)29-26)19-20-30(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25;/h4-19,26H,20-21H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3-(4,4-dimethyl-1,3-dioxolan-2-yl)but-2-enyl-triphenylphosphanium chloride?
3-(4,4-dimethyl-1,3-dioxolan-2-yl)but-2-enyl-triphenylphosphanium chloride has a molecular weight of 452.96 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethyl-1,3-dioxolan-2-yl)but-2-enyl-triphenylphosphanium chloride is sourced from PubChem (CID 88694962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).