(3-cyano-5-methyl-4-trimethylsilylhexan-2-yl)boronic acid

C11H24BNO2Si — CID 154176473

IUPAC(3-cyano-5-methyl-4-trimethylsilylhexan-2-yl)boronic acid
SMILESCC(C)C(C(C#N)C(C)B(O)O)[Si](C)(C)C
InChIInChI=1S/C11H24BNO2Si/c1-8(2)11(16(4,5)6)10(7-13)9(3)12(14)15/h8-11,14-15H,1-6H3
InChIKeyQKMQVBHVBKINIM-UHFFFAOYSA-N
MW241.22 g/mol
LogP2.35
Rot. Bonds5

About (3-cyano-5-methyl-4-trimethylsilylhexan-2-yl)boronic acid

(3-cyano-5-methyl-4-trimethylsilylhexan-2-yl)boronic acid (PubChem CID 154176473) has the molecular formula C11H24BNO2Si and a molecular weight of 241.22 g/mol. Its IUPAC name is (3-cyano-5-methyl-4-trimethylsilylhexan-2-yl)boronic acid.

Molecular Properties

Compound Name(3-cyano-5-methyl-4-trimethylsilylhexan-2-yl)boronic acid
PubChem CID154176473
Molecular FormulaC11H24BNO2Si
Molecular Weight241.22 g/mol
Exact Mass241.17
IUPAC Name(3-cyano-5-methyl-4-trimethylsilylhexan-2-yl)boronic acid
SMILESCC(C)C(C(C#N)C(C)B(O)O)[Si](C)(C)C
InChIInChI=1S/C11H24BNO2Si/c1-8(2)11(16(4,5)6)10(7-13)9(3)12(14)15/h8-11,14-15H,1-6H3
InChIKeyQKMQVBHVBKINIM-UHFFFAOYSA-N
XLogP2.35
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (3-cyano-5-methyl-4-trimethylsilylhexan-2-yl)boronic acid?
The IUPAC name of (3-cyano-5-methyl-4-trimethylsilylhexan-2-yl)boronic acid (CID 154176473) is (3-cyano-5-methyl-4-trimethylsilylhexan-2-yl)boronic acid.
What is the SMILES notation for (3-cyano-5-methyl-4-trimethylsilylhexan-2-yl)boronic acid?
The canonical SMILES for (3-cyano-5-methyl-4-trimethylsilylhexan-2-yl)boronic acid is CC(C)C(C(C#N)C(C)B(O)O)[Si](C)(C)C.
What is the InChIKey of (3-cyano-5-methyl-4-trimethylsilylhexan-2-yl)boronic acid?
The InChIKey is QKMQVBHVBKINIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24BNO2Si/c1-8(2)11(16(4,5)6)10(7-13)9(3)12(14)15/h8-11,14-15H,1-6H3.
What are the key properties of (3-cyano-5-methyl-4-trimethylsilylhexan-2-yl)boronic acid?
(3-cyano-5-methyl-4-trimethylsilylhexan-2-yl)boronic acid has a molecular weight of 241.22 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-5-methyl-4-trimethylsilylhexan-2-yl)boronic acid is sourced from PubChem (CID 154176473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).