[(E)-3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-enyl]-triphenylphosphanium chloride

C28H32ClO2P — CID 11048922

IUPAC[(E)-3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-enyl]-triphenylphosphanium chloride
SMILESC/C(=C\C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C1OCC(C)(C)CO1.[Cl-]
InChIInChI=1S/C28H32O2P.ClH/c1-23(27-29-21-28(2,3)22-30-27)19-20-31(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26;/h4-19,27H,20-22H2,1-3H3;1H/q+1;/p-1/b23-19+;
InChIKeyLAFYJDVIGZVSIE-IMPZXOFZSA-M
MW466.99 g/mol
LogP2.33
Rot. Bonds6

About [(E)-3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-enyl]-triphenylphosphanium chloride

[(E)-3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-enyl]-triphenylphosphanium chloride (PubChem CID 11048922) has the molecular formula C28H32ClO2P and a molecular weight of 466.99 g/mol. Its IUPAC name is [(E)-3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-enyl]-triphenylphosphanium chloride.

Molecular Properties

Compound Name[(E)-3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-enyl]-triphenylphosphanium chloride
PubChem CID11048922
Molecular FormulaC28H32ClO2P
Molecular Weight466.99 g/mol
Exact Mass466.18
IUPAC Name[(E)-3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-enyl]-triphenylphosphanium chloride
SMILESC/C(=C\C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C1OCC(C)(C)CO1.[Cl-]
InChIInChI=1S/C28H32O2P.ClH/c1-23(27-29-21-28(2,3)22-30-27)19-20-31(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26;/h4-19,27H,20-22H2,1-3H3;1H/q+1;/p-1/b23-19+;
InChIKeyLAFYJDVIGZVSIE-IMPZXOFZSA-M
XLogP2.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.99
LogP ≤ 52.33
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 [(E)-3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-enyl]-triphenylphosphanium chloride?
The IUPAC name of [(E)-3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-enyl]-triphenylphosphanium chloride (CID 11048922) is [(E)-3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-enyl]-triphenylphosphanium chloride.
What is the SMILES notation for [(E)-3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-enyl]-triphenylphosphanium chloride?
The canonical SMILES for [(E)-3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-enyl]-triphenylphosphanium chloride is C/C(=C\C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C1OCC(C)(C)CO1.[Cl-].
What is the InChIKey of [(E)-3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-enyl]-triphenylphosphanium chloride?
The InChIKey is LAFYJDVIGZVSIE-IMPZXOFZSA-M. The full InChI is InChI=1S/C28H32O2P.ClH/c1-23(27-29-21-28(2,3)22-30-27)19-20-31(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26;/h4-19,27H,20-22H2,1-3H3;1H/q+1;/p-1/b23-19+;.
What are the key properties of [(E)-3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-enyl]-triphenylphosphanium chloride?
[(E)-3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-enyl]-triphenylphosphanium chloride has a molecular weight of 466.99 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-enyl]-triphenylphosphanium chloride is sourced from PubChem (CID 11048922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).