4-(2,2-dimethylpropanoyloxy)butyl-tris(4-methylphenyl)phosphanium chloride

C30H38ClO2P — CID 174154896

IUPAC4-(2,2-dimethylpropanoyloxy)butyl-tris(4-methylphenyl)phosphanium chloride
SMILESCc1ccc([P+](CCCCOC(=O)C(C)(C)C)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.[Cl-]
InChIInChI=1S/C30H38O2P.ClH/c1-23-9-15-26(16-10-23)33(27-17-11-24(2)12-18-27,28-19-13-25(3)14-20-28)22-8-7-21-32-29(31)30(4,5)6;/h9-20H,7-8,21-22H2,1-6H3;1H/q+1;/p-1
InChIKeyFIZNEUSZHODFMH-UHFFFAOYSA-M
MW497.06 g/mol
LogP3.28
Rot. Bonds8

About 4-(2,2-dimethylpropanoyloxy)butyl-tris(4-methylphenyl)phosphanium chloride

4-(2,2-dimethylpropanoyloxy)butyl-tris(4-methylphenyl)phosphanium chloride (PubChem CID 174154896) has the molecular formula C30H38ClO2P and a molecular weight of 497.06 g/mol. Its IUPAC name is 4-(2,2-dimethylpropanoyloxy)butyl-tris(4-methylphenyl)phosphanium chloride.

Molecular Properties

Compound Name4-(2,2-dimethylpropanoyloxy)butyl-tris(4-methylphenyl)phosphanium chloride
PubChem CID174154896
Molecular FormulaC30H38ClO2P
Molecular Weight497.06 g/mol
Exact Mass496.23
IUPAC Name4-(2,2-dimethylpropanoyloxy)butyl-tris(4-methylphenyl)phosphanium chloride
SMILESCc1ccc([P+](CCCCOC(=O)C(C)(C)C)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.[Cl-]
InChIInChI=1S/C30H38O2P.ClH/c1-23-9-15-26(16-10-23)33(27-17-11-24(2)12-18-27,28-19-13-25(3)14-20-28)22-8-7-21-32-29(31)30(4,5)6;/h9-20H,7-8,21-22H2,1-6H3;1H/q+1;/p-1
InChIKeyFIZNEUSZHODFMH-UHFFFAOYSA-M
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.06
LogP ≤ 53.28
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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Related Compounds

5-(4-methylphenyl)sulfonylpentyl 2,2-dimethylpropanoate
CID 71419522
5-methylhexyl 2,2-dimethylpropanoate
CID 88620729
bis(3-hydroxypropyl-tris(4-methylphenyl)phosphanium) diacetate
CID 173322044
5-methylheptyl 2,2-dimethylpropanoate
CID 174762068
4-(3,4-dimethylphenyl)butyl 2,2-dimethylpropanoate
CID 142678963
9-acetyloxynonyl(triphenyl)phosphanium bromide
CID 11092632
heptadecyl 2,2-dimethylpropanoate
CID 568514
[5-(2,2-dimethylpropanoyloxy)-4-methylpentyl] 2,2-dimethylpropanoate
CID 151303076
4-phenylmethoxybutyl 2,2-dimethylpropanoate
CID 56837525
zinc bis(pentyl 2,2-dimethylpropanoate)
CID 10971564
undecyl 2,2-dimethylpropanoate;hydrochloride
CID 174740380
[(5R)-5-hydroxyhept-6-enyl] 2,2-dimethylpropanoate
CID 102031131

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropanoyloxy)butyl-tris(4-methylphenyl)phosphanium chloride?
The IUPAC name of 4-(2,2-dimethylpropanoyloxy)butyl-tris(4-methylphenyl)phosphanium chloride (CID 174154896) is 4-(2,2-dimethylpropanoyloxy)butyl-tris(4-methylphenyl)phosphanium chloride.
What is the SMILES notation for 4-(2,2-dimethylpropanoyloxy)butyl-tris(4-methylphenyl)phosphanium chloride?
The canonical SMILES for 4-(2,2-dimethylpropanoyloxy)butyl-tris(4-methylphenyl)phosphanium chloride is Cc1ccc([P+](CCCCOC(=O)C(C)(C)C)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.[Cl-].
What is the InChIKey of 4-(2,2-dimethylpropanoyloxy)butyl-tris(4-methylphenyl)phosphanium chloride?
The InChIKey is FIZNEUSZHODFMH-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H38O2P.ClH/c1-23-9-15-26(16-10-23)33(27-17-11-24(2)12-18-27,28-19-13-25(3)14-20-28)22-8-7-21-32-29(31)30(4,5)6;/h9-20H,7-8,21-22H2,1-6H3;1H/q+1;/p-1.
What are the key properties of 4-(2,2-dimethylpropanoyloxy)butyl-tris(4-methylphenyl)phosphanium chloride?
4-(2,2-dimethylpropanoyloxy)butyl-tris(4-methylphenyl)phosphanium chloride has a molecular weight of 497.06 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropanoyloxy)butyl-tris(4-methylphenyl)phosphanium chloride is sourced from PubChem (CID 174154896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).