[4-cyano-4-tri(propan-2-yl)silylhexyl]boronic acid

C16H34BNO2Si — CID 154160103

IUPAC[4-cyano-4-tri(propan-2-yl)silylhexyl]boronic acid
SMILESCCC(C#N)(CCCB(O)O)[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C16H34BNO2Si/c1-8-16(12-18,10-9-11-17(19)20)21(13(2)3,14(4)5)15(6)7/h13-15,19-20H,8-11H2,1-7H3
InChIKeyWFLBWHUHSKXWBH-UHFFFAOYSA-N
MW311.35 g/mol
LogP4.59
Rot. Bonds9

About [4-cyano-4-tri(propan-2-yl)silylhexyl]boronic acid

[4-cyano-4-tri(propan-2-yl)silylhexyl]boronic acid (PubChem CID 154160103) has the molecular formula C16H34BNO2Si and a molecular weight of 311.35 g/mol. Its IUPAC name is [4-cyano-4-tri(propan-2-yl)silylhexyl]boronic acid.

Molecular Properties

Compound Name[4-cyano-4-tri(propan-2-yl)silylhexyl]boronic acid
PubChem CID154160103
Molecular FormulaC16H34BNO2Si
Molecular Weight311.35 g/mol
Exact Mass311.25
IUPAC Name[4-cyano-4-tri(propan-2-yl)silylhexyl]boronic acid
SMILESCCC(C#N)(CCCB(O)O)[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C16H34BNO2Si/c1-8-16(12-18,10-9-11-17(19)20)21(13(2)3,14(4)5)15(6)7/h13-15,19-20H,8-11H2,1-7H3
InChIKeyWFLBWHUHSKXWBH-UHFFFAOYSA-N
XLogP4.59
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 54.59
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 [4-cyano-4-tri(propan-2-yl)silylhexyl]boronic acid?
The IUPAC name of [4-cyano-4-tri(propan-2-yl)silylhexyl]boronic acid (CID 154160103) is [4-cyano-4-tri(propan-2-yl)silylhexyl]boronic acid.
What is the SMILES notation for [4-cyano-4-tri(propan-2-yl)silylhexyl]boronic acid?
The canonical SMILES for [4-cyano-4-tri(propan-2-yl)silylhexyl]boronic acid is CCC(C#N)(CCCB(O)O)[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of [4-cyano-4-tri(propan-2-yl)silylhexyl]boronic acid?
The InChIKey is WFLBWHUHSKXWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34BNO2Si/c1-8-16(12-18,10-9-11-17(19)20)21(13(2)3,14(4)5)15(6)7/h13-15,19-20H,8-11H2,1-7H3.
What are the key properties of [4-cyano-4-tri(propan-2-yl)silylhexyl]boronic acid?
[4-cyano-4-tri(propan-2-yl)silylhexyl]boronic acid has a molecular weight of 311.35 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyano-4-tri(propan-2-yl)silylhexyl]boronic acid is sourced from PubChem (CID 154160103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).