(4,6-dimethyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C13H22BNO3 — CID 154810170

IUPAC(4,6-dimethyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCc1cc(C)c(B(O)OC(C)(C)C(C)(C)O)cn1
InChIInChI=1S/C13H22BNO3/c1-9-7-10(2)15-8-11(9)14(17)18-13(5,6)12(3,4)16/h7-8,16-17H,1-6H3
InChIKeyIIPGQUGHKFIMLE-UHFFFAOYSA-N
MW251.13 g/mol
LogP0.95
Rot. Bonds4

About (4,6-dimethyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

(4,6-dimethyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 154810170) has the molecular formula C13H22BNO3 and a molecular weight of 251.13 g/mol. Its IUPAC name is (4,6-dimethyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name(4,6-dimethyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID154810170
Molecular FormulaC13H22BNO3
Molecular Weight251.13 g/mol
Exact Mass251.17
IUPAC Name(4,6-dimethyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCc1cc(C)c(B(O)OC(C)(C)C(C)(C)O)cn1
InChIInChI=1S/C13H22BNO3/c1-9-7-10(2)15-8-11(9)14(17)18-13(5,6)12(3,4)16/h7-8,16-17H,1-6H3
InChIKeyIIPGQUGHKFIMLE-UHFFFAOYSA-N
XLogP0.95
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.13
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (4,6-dimethyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of (4,6-dimethyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 154810170) is (4,6-dimethyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for (4,6-dimethyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for (4,6-dimethyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is Cc1cc(C)c(B(O)OC(C)(C)C(C)(C)O)cn1.
What is the InChIKey of (4,6-dimethyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is IIPGQUGHKFIMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BNO3/c1-9-7-10(2)15-8-11(9)14(17)18-13(5,6)12(3,4)16/h7-8,16-17H,1-6H3.
What are the key properties of (4,6-dimethyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
(4,6-dimethyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 251.13 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 154810170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).