(3-hydroxy-3,4,4-trimethylpentyl)boronic acid

C8H19BO3 — CID 55256109

IUPAC(3-hydroxy-3,4,4-trimethylpentyl)boronic acid
SMILESCC(C)(C)C(C)(O)CCB(O)O
InChIInChI=1S/C8H19BO3/c1-7(2,3)8(4,10)5-6-9(11)12/h10-12H,5-6H2,1-4H3
InChIKeyLVZKACZASFNILY-UHFFFAOYSA-N
MW174.05 g/mol
LogP0.65
Rot. Bonds3

About (3-hydroxy-3,4,4-trimethylpentyl)boronic acid

(3-hydroxy-3,4,4-trimethylpentyl)boronic acid (PubChem CID 55256109) has the molecular formula C8H19BO3 and a molecular weight of 174.05 g/mol. Its IUPAC name is (3-hydroxy-3,4,4-trimethylpentyl)boronic acid.

Molecular Properties

Compound Name(3-hydroxy-3,4,4-trimethylpentyl)boronic acid
PubChem CID55256109
Molecular FormulaC8H19BO3
Molecular Weight174.05 g/mol
Exact Mass174.14
IUPAC Name(3-hydroxy-3,4,4-trimethylpentyl)boronic acid
SMILESCC(C)(C)C(C)(O)CCB(O)O
InChIInChI=1S/C8H19BO3/c1-7(2,3)8(4,10)5-6-9(11)12/h10-12H,5-6H2,1-4H3
InChIKeyLVZKACZASFNILY-UHFFFAOYSA-N
XLogP0.65
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.05
LogP ≤ 50.65
H-Bond Donors ≤ 53
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-hydroxy-3,4,4-trimethylpentyl)boronic acid?
The IUPAC name of (3-hydroxy-3,4,4-trimethylpentyl)boronic acid (CID 55256109) is (3-hydroxy-3,4,4-trimethylpentyl)boronic acid.
What is the SMILES notation for (3-hydroxy-3,4,4-trimethylpentyl)boronic acid?
The canonical SMILES for (3-hydroxy-3,4,4-trimethylpentyl)boronic acid is CC(C)(C)C(C)(O)CCB(O)O.
What is the InChIKey of (3-hydroxy-3,4,4-trimethylpentyl)boronic acid?
The InChIKey is LVZKACZASFNILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19BO3/c1-7(2,3)8(4,10)5-6-9(11)12/h10-12H,5-6H2,1-4H3.
What are the key properties of (3-hydroxy-3,4,4-trimethylpentyl)boronic acid?
(3-hydroxy-3,4,4-trimethylpentyl)boronic acid has a molecular weight of 174.05 g/mol, XLogP of 0.65, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3,4,4-trimethylpentyl)boronic acid is sourced from PubChem (CID 55256109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).