[3-methyl-3-(5-methyl-2-trimethylsilyloxyphenyl)butyl]phosphonic acid

C15H27O4PSi — CID 19770472

IUPAC[3-methyl-3-(5-methyl-2-trimethylsilyloxyphenyl)butyl]phosphonic acid
SMILESCc1ccc(O[Si](C)(C)C)c(C(C)(C)CCP(=O)(O)O)c1
InChIInChI=1S/C15H27O4PSi/c1-12-7-8-14(19-21(4,5)6)13(11-12)15(2,3)9-10-20(16,17)18/h7-8,11H,9-10H2,1-6H3,(H2,16,17,18)
InChIKeyABLMWDFBIWTMCV-UHFFFAOYSA-N
MW330.44 g/mol
LogP4.05
Rot. Bonds6

About [3-methyl-3-(5-methyl-2-trimethylsilyloxyphenyl)butyl]phosphonic acid

[3-methyl-3-(5-methyl-2-trimethylsilyloxyphenyl)butyl]phosphonic acid (PubChem CID 19770472) has the molecular formula C15H27O4PSi and a molecular weight of 330.44 g/mol. Its IUPAC name is [3-methyl-3-(5-methyl-2-trimethylsilyloxyphenyl)butyl]phosphonic acid.

Molecular Properties

Compound Name[3-methyl-3-(5-methyl-2-trimethylsilyloxyphenyl)butyl]phosphonic acid
PubChem CID19770472
Molecular FormulaC15H27O4PSi
Molecular Weight330.44 g/mol
Exact Mass330.14
IUPAC Name[3-methyl-3-(5-methyl-2-trimethylsilyloxyphenyl)butyl]phosphonic acid
SMILESCc1ccc(O[Si](C)(C)C)c(C(C)(C)CCP(=O)(O)O)c1
InChIInChI=1S/C15H27O4PSi/c1-12-7-8-14(19-21(4,5)6)13(11-12)15(2,3)9-10-20(16,17)18/h7-8,11H,9-10H2,1-6H3,(H2,16,17,18)
InChIKeyABLMWDFBIWTMCV-UHFFFAOYSA-N
XLogP4.05
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-tert-butyl-4-methylphenoxy)-N,2-dimethylpropan-1-amine
CID 55063375
2-tert-butyl-1-[(2-tert-butyl-4-methylphenoxy)-(2-tert-butyl-4-methylphenyl)phosphoryl]oxy-4-methylbenzene
CID 139894478
1-amino-3-[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]urea
CID 115193138
3-(2-tert-butyl-4-methylphenoxy)-2-methyl-2-(methylamino)propan-1-ol
CID 64804096
[4-(2-hydroxy-5-methylphenyl)-2,4-dimethylpentan-2-yl]phosphonic acid
CID 88685317
tris[4-methyl-2-(2-methylbutan-2-yl)phenyl] phosphite
CID 66925984
2-(ethylamino)-2-(2-methoxy-5-methylphenyl)propanoic acid
CID 43753817
N-(bromomethyl)-2-(2-methoxy-5-methylphenyl)-2-methylpropan-1-amine
CID 115262514
trimethylsilyl 4-methyl-2-trimethylsilyloxybenzoate
CID 528664
2-(2-methoxy-5-methylphenyl)-N-methylpropan-2-amine
CID 82281676
CID 174376372
CID 174376372
1-[3-[(2-tert-butyl-4-methylphenoxy)methyl]furan-2-yl]-N-methylmethanamine
CID 62449489

Frequently Asked Questions

What is the IUPAC name of [3-methyl-3-(5-methyl-2-trimethylsilyloxyphenyl)butyl]phosphonic acid?
The IUPAC name of [3-methyl-3-(5-methyl-2-trimethylsilyloxyphenyl)butyl]phosphonic acid (CID 19770472) is [3-methyl-3-(5-methyl-2-trimethylsilyloxyphenyl)butyl]phosphonic acid.
What is the SMILES notation for [3-methyl-3-(5-methyl-2-trimethylsilyloxyphenyl)butyl]phosphonic acid?
The canonical SMILES for [3-methyl-3-(5-methyl-2-trimethylsilyloxyphenyl)butyl]phosphonic acid is Cc1ccc(O[Si](C)(C)C)c(C(C)(C)CCP(=O)(O)O)c1.
What is the InChIKey of [3-methyl-3-(5-methyl-2-trimethylsilyloxyphenyl)butyl]phosphonic acid?
The InChIKey is ABLMWDFBIWTMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27O4PSi/c1-12-7-8-14(19-21(4,5)6)13(11-12)15(2,3)9-10-20(16,17)18/h7-8,11H,9-10H2,1-6H3,(H2,16,17,18).
What are the key properties of [3-methyl-3-(5-methyl-2-trimethylsilyloxyphenyl)butyl]phosphonic acid?
[3-methyl-3-(5-methyl-2-trimethylsilyloxyphenyl)butyl]phosphonic acid has a molecular weight of 330.44 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-3-(5-methyl-2-trimethylsilyloxyphenyl)butyl]phosphonic acid is sourced from PubChem (CID 19770472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).