benzoic acid;tert-butyl-hydroxy-dimethylsilane

C13H22O3Si — CID 71403721

IUPACbenzoic acid;tert-butyl-hydroxy-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C6H16OSi/c8-7(9)6-4-2-1-3-5-6;1-6(2,3)8(4,5)7/h1-5H,(H,8,9);7H,1-5H3
InChIKeyNTYGYRZLBJEAMT-UHFFFAOYSA-N
MW254.40 g/mol
LogP3.37
Rot. Bonds1

About benzoic acid;tert-butyl-hydroxy-dimethylsilane

benzoic acid;tert-butyl-hydroxy-dimethylsilane (PubChem CID 71403721) has the molecular formula C13H22O3Si and a molecular weight of 254.40 g/mol. Its IUPAC name is benzoic acid;tert-butyl-hydroxy-dimethylsilane.

Molecular Properties

Compound Namebenzoic acid;tert-butyl-hydroxy-dimethylsilane
PubChem CID71403721
Molecular FormulaC13H22O3Si
Molecular Weight254.40 g/mol
Exact Mass254.13
IUPAC Namebenzoic acid;tert-butyl-hydroxy-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C6H16OSi/c8-7(9)6-4-2-1-3-5-6;1-6(2,3)8(4,5)7/h1-5H,(H,8,9);7H,1-5H3
InChIKeyNTYGYRZLBJEAMT-UHFFFAOYSA-N
XLogP3.37
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;tert-butyl-hydroxy-dimethylsilane?
The IUPAC name of benzoic acid;tert-butyl-hydroxy-dimethylsilane (CID 71403721) is benzoic acid;tert-butyl-hydroxy-dimethylsilane.
What is the SMILES notation for benzoic acid;tert-butyl-hydroxy-dimethylsilane?
The canonical SMILES for benzoic acid;tert-butyl-hydroxy-dimethylsilane is CC(C)(C)[Si](C)(C)O.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;tert-butyl-hydroxy-dimethylsilane?
The InChIKey is NTYGYRZLBJEAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C6H16OSi/c8-7(9)6-4-2-1-3-5-6;1-6(2,3)8(4,5)7/h1-5H,(H,8,9);7H,1-5H3.
What are the key properties of benzoic acid;tert-butyl-hydroxy-dimethylsilane?
benzoic acid;tert-butyl-hydroxy-dimethylsilane has a molecular weight of 254.40 g/mol, XLogP of 3.37, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;tert-butyl-hydroxy-dimethylsilane is sourced from PubChem (CID 71403721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).