(3-hydroxy-2,2-dimethylpropoxy)boronic acid

C5H13BO4 — CID 23434880

IUPAC(3-hydroxy-2,2-dimethylpropoxy)boronic acid
SMILESCC(C)(CO)COB(O)O
InChIInChI=1S/C5H13BO4/c1-5(2,3-7)4-10-6(8)9/h7-9H,3-4H2,1-2H3
InChIKeyBIQQPSAQWNMDEK-UHFFFAOYSA-N
MW147.97 g/mol
LogP-1.01
Rot. Bonds4

About (3-hydroxy-2,2-dimethylpropoxy)boronic acid

(3-hydroxy-2,2-dimethylpropoxy)boronic acid (PubChem CID 23434880) has the molecular formula C5H13BO4 and a molecular weight of 147.97 g/mol. Its IUPAC name is (3-hydroxy-2,2-dimethylpropoxy)boronic acid.

Molecular Properties

Compound Name(3-hydroxy-2,2-dimethylpropoxy)boronic acid
PubChem CID23434880
Molecular FormulaC5H13BO4
Molecular Weight147.97 g/mol
Exact Mass148.09
IUPAC Name(3-hydroxy-2,2-dimethylpropoxy)boronic acid
SMILESCC(C)(CO)COB(O)O
InChIInChI=1S/C5H13BO4/c1-5(2,3-7)4-10-6(8)9/h7-9H,3-4H2,1-2H3
InChIKeyBIQQPSAQWNMDEK-UHFFFAOYSA-N
XLogP-1.01
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.97
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
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 (3-hydroxy-2,2-dimethylpropoxy)boronic acid?
The IUPAC name of (3-hydroxy-2,2-dimethylpropoxy)boronic acid (CID 23434880) is (3-hydroxy-2,2-dimethylpropoxy)boronic acid.
What is the SMILES notation for (3-hydroxy-2,2-dimethylpropoxy)boronic acid?
The canonical SMILES for (3-hydroxy-2,2-dimethylpropoxy)boronic acid is CC(C)(CO)COB(O)O.
What is the InChIKey of (3-hydroxy-2,2-dimethylpropoxy)boronic acid?
The InChIKey is BIQQPSAQWNMDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13BO4/c1-5(2,3-7)4-10-6(8)9/h7-9H,3-4H2,1-2H3.
What are the key properties of (3-hydroxy-2,2-dimethylpropoxy)boronic acid?
(3-hydroxy-2,2-dimethylpropoxy)boronic acid has a molecular weight of 147.97 g/mol, XLogP of -1.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,2-dimethylpropoxy)boronic acid is sourced from PubChem (CID 23434880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).