(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-methylborinic acid

C7H17BO3 — CID 45382225

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-methylborinic acid
SMILESCB(O)OC(C)(C)C(C)(C)O
InChIInChI=1S/C7H17BO3/c1-6(2,9)7(3,4)11-8(5)10/h9-10H,1-5H3
InChIKeyKUUBVJVUMNXBBS-UHFFFAOYSA-N
MW160.02 g/mol
LogP0.66
Rot. Bonds3

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-methylborinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-methylborinic acid (PubChem CID 45382225) has the molecular formula C7H17BO3 and a molecular weight of 160.02 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-methylborinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-methylborinic acid
PubChem CID45382225
Molecular FormulaC7H17BO3
Molecular Weight160.02 g/mol
Exact Mass160.13
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-methylborinic acid
SMILESCB(O)OC(C)(C)C(C)(C)O
InChIInChI=1S/C7H17BO3/c1-6(2,9)7(3,4)11-8(5)10/h9-10H,1-5H3
InChIKeyKUUBVJVUMNXBBS-UHFFFAOYSA-N
XLogP0.66
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.02
LogP ≤ 50.66
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-hydroxy-2,3-dimethylbutan-2-yl)oxy-methylborinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-methylborinic acid (CID 45382225) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-methylborinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-methylborinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-methylborinic acid is CB(O)OC(C)(C)C(C)(C)O.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-methylborinic acid?
The InChIKey is KUUBVJVUMNXBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17BO3/c1-6(2,9)7(3,4)11-8(5)10/h9-10H,1-5H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-methylborinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-methylborinic acid has a molecular weight of 160.02 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-methylborinic acid is sourced from PubChem (CID 45382225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).