4-[2-(4,4-dimethoxybutylsilyl)ethyl]benzoic acid

C15H24O4Si — CID 150548695

IUPAC4-[2-(4,4-dimethoxybutylsilyl)ethyl]benzoic acid
SMILESCOC(CCC[SiH2]CCc1ccc(C(=O)O)cc1)OC
InChIInChI=1S/C15H24O4Si/c1-18-14(19-2)4-3-10-20-11-9-12-5-7-13(8-6-12)15(16)17/h5-8,14H,3-4,9-11,20H2,1-2H3,(H,16,17)
InChIKeyIHKKCATYGQTZLM-UHFFFAOYSA-N
MW296.44 g/mol
LogP2.33
Rot. Bonds10

About 4-[2-(4,4-dimethoxybutylsilyl)ethyl]benzoic acid

4-[2-(4,4-dimethoxybutylsilyl)ethyl]benzoic acid (PubChem CID 150548695) has the molecular formula C15H24O4Si and a molecular weight of 296.44 g/mol. Its IUPAC name is 4-[2-(4,4-dimethoxybutylsilyl)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4,4-dimethoxybutylsilyl)ethyl]benzoic acid
PubChem CID150548695
Molecular FormulaC15H24O4Si
Molecular Weight296.44 g/mol
Exact Mass296.14
IUPAC Name4-[2-(4,4-dimethoxybutylsilyl)ethyl]benzoic acid
SMILESCOC(CCC[SiH2]CCc1ccc(C(=O)O)cc1)OC
InChIInChI=1S/C15H24O4Si/c1-18-14(19-2)4-3-10-20-11-9-12-5-7-13(8-6-12)15(16)17/h5-8,14H,3-4,9-11,20H2,1-2H3,(H,16,17)
InChIKeyIHKKCATYGQTZLM-UHFFFAOYSA-N
XLogP2.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(3,3-dimethoxypropyl)benzoic acid
CID 21477511
4-(3-methoxybutyl)benzoic acid
CID 117111500
4-[2-(diethoxymethylsilyl)ethyl]benzoic acid
CID 150225966
4-[3-(4-methoxyphenyl)propyl]benzoic acid
CID 102282707
4-(2-chloroethyl)benzoic acid;dipropylsilane
CID 157392216
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
4-(6-methylheptyl)benzoic acid
CID 70349425
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
4-(3,4,4-trimethylpentyl)benzoic acid
CID 143655581
4-[3-[methyl(propan-2-yl)amino]propyl]benzoic acid
CID 20738362
4-[(E)-3-methylhex-4-enyl]benzoic acid
CID 71083608

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,4-dimethoxybutylsilyl)ethyl]benzoic acid?
The IUPAC name of 4-[2-(4,4-dimethoxybutylsilyl)ethyl]benzoic acid (CID 150548695) is 4-[2-(4,4-dimethoxybutylsilyl)ethyl]benzoic acid.
What is the SMILES notation for 4-[2-(4,4-dimethoxybutylsilyl)ethyl]benzoic acid?
The canonical SMILES for 4-[2-(4,4-dimethoxybutylsilyl)ethyl]benzoic acid is COC(CCC[SiH2]CCc1ccc(C(=O)O)cc1)OC.
What is the InChIKey of 4-[2-(4,4-dimethoxybutylsilyl)ethyl]benzoic acid?
The InChIKey is IHKKCATYGQTZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4Si/c1-18-14(19-2)4-3-10-20-11-9-12-5-7-13(8-6-12)15(16)17/h5-8,14H,3-4,9-11,20H2,1-2H3,(H,16,17).
What are the key properties of 4-[2-(4,4-dimethoxybutylsilyl)ethyl]benzoic acid?
4-[2-(4,4-dimethoxybutylsilyl)ethyl]benzoic acid has a molecular weight of 296.44 g/mol, XLogP of 2.33, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,4-dimethoxybutylsilyl)ethyl]benzoic acid is sourced from PubChem (CID 150548695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).