[2-cyano-5-methyl-4-tri(propan-2-yl)silylhexyl]boronic acid

C17H36BNO2Si — CID 154151005

IUPAC[2-cyano-5-methyl-4-tri(propan-2-yl)silylhexyl]boronic acid
SMILESCC(C)C(CC(C#N)CB(O)O)[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C17H36BNO2Si/c1-12(2)17(9-16(11-19)10-18(20)21)22(13(3)4,14(5)6)15(7)8/h12-17,20-21H,9-10H2,1-8H3
InChIKeyOUALZPDNMSWBNF-UHFFFAOYSA-N
MW325.38 g/mol
LogP4.69
Rot. Bonds9

About [2-cyano-5-methyl-4-tri(propan-2-yl)silylhexyl]boronic acid

[2-cyano-5-methyl-4-tri(propan-2-yl)silylhexyl]boronic acid (PubChem CID 154151005) has the molecular formula C17H36BNO2Si and a molecular weight of 325.38 g/mol. Its IUPAC name is [2-cyano-5-methyl-4-tri(propan-2-yl)silylhexyl]boronic acid.

Molecular Properties

Compound Name[2-cyano-5-methyl-4-tri(propan-2-yl)silylhexyl]boronic acid
PubChem CID154151005
Molecular FormulaC17H36BNO2Si
Molecular Weight325.38 g/mol
Exact Mass325.26
IUPAC Name[2-cyano-5-methyl-4-tri(propan-2-yl)silylhexyl]boronic acid
SMILESCC(C)C(CC(C#N)CB(O)O)[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C17H36BNO2Si/c1-12(2)17(9-16(11-19)10-18(20)21)22(13(3)4,14(5)6)15(7)8/h12-17,20-21H,9-10H2,1-8H3
InChIKeyOUALZPDNMSWBNF-UHFFFAOYSA-N
XLogP4.69
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 54.69
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 [2-cyano-5-methyl-4-tri(propan-2-yl)silylhexyl]boronic acid?
The IUPAC name of [2-cyano-5-methyl-4-tri(propan-2-yl)silylhexyl]boronic acid (CID 154151005) is [2-cyano-5-methyl-4-tri(propan-2-yl)silylhexyl]boronic acid.
What is the SMILES notation for [2-cyano-5-methyl-4-tri(propan-2-yl)silylhexyl]boronic acid?
The canonical SMILES for [2-cyano-5-methyl-4-tri(propan-2-yl)silylhexyl]boronic acid is CC(C)C(CC(C#N)CB(O)O)[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of [2-cyano-5-methyl-4-tri(propan-2-yl)silylhexyl]boronic acid?
The InChIKey is OUALZPDNMSWBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36BNO2Si/c1-12(2)17(9-16(11-19)10-18(20)21)22(13(3)4,14(5)6)15(7)8/h12-17,20-21H,9-10H2,1-8H3.
What are the key properties of [2-cyano-5-methyl-4-tri(propan-2-yl)silylhexyl]boronic acid?
[2-cyano-5-methyl-4-tri(propan-2-yl)silylhexyl]boronic acid has a molecular weight of 325.38 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-5-methyl-4-tri(propan-2-yl)silylhexyl]boronic acid is sourced from PubChem (CID 154151005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).