(3-hydroxy-2-methylpropoxy)boronic acid

C4H11BO4 — CID 18764610

IUPAC(3-hydroxy-2-methylpropoxy)boronic acid
SMILESCC(CO)COB(O)O
InChIInChI=1S/C4H11BO4/c1-4(2-6)3-9-5(7)8/h4,6-8H,2-3H2,1H3
InChIKeyPUTQLEBFDSQNBX-UHFFFAOYSA-N
MW133.94 g/mol
LogP-1.40
Rot. Bonds4

About (3-hydroxy-2-methylpropoxy)boronic acid

(3-hydroxy-2-methylpropoxy)boronic acid (PubChem CID 18764610) has the molecular formula C4H11BO4 and a molecular weight of 133.94 g/mol. Its IUPAC name is (3-hydroxy-2-methylpropoxy)boronic acid.

Molecular Properties

Compound Name(3-hydroxy-2-methylpropoxy)boronic acid
PubChem CID18764610
Molecular FormulaC4H11BO4
Molecular Weight133.94 g/mol
Exact Mass134.08
IUPAC Name(3-hydroxy-2-methylpropoxy)boronic acid
SMILESCC(CO)COB(O)O
InChIInChI=1S/C4H11BO4/c1-4(2-6)3-9-5(7)8/h4,6-8H,2-3H2,1H3
InChIKeyPUTQLEBFDSQNBX-UHFFFAOYSA-N
XLogP-1.40
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.94
LogP ≤ 5-1.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethoxy-2-methylpropane;3-methoxy-2-methylpropan-1-ol
CID 157414663
2,3-dimethylbutane-2,3-diol;2-methylpropoxyboronic acid
CID 175349270
(2S)-2-methyl-3-methylperoxypropan-1-ol
CID 88887750
propane-1,2-diol;propoxyboronic acid
CID 158326644
ethane;2-methylpropane-1,3-diol
CID 87127502
2,6-dimethylheptane-1,7-diol
CID 12653721
(2R,6R)-2,6-dimethylheptane-1,7-diol
CID 10534981
2,7-dimethyloctane-1,8-diol
CID 11008425
hydroxy-(3-hydroxy-2-methylpropoxy)-oxophosphanium
CID 122542023
2-methyl-3-(1,1,2-trifluoropropoxy)propan-1-ol
CID 162612061
bis(3-hydroxy-2-methylpropyl) butanedioate
CID 58942758
(3-hydroxy-2-methylpropyl) hydrogen sulfate
CID 91275224

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2-methylpropoxy)boronic acid?
The IUPAC name of (3-hydroxy-2-methylpropoxy)boronic acid (CID 18764610) is (3-hydroxy-2-methylpropoxy)boronic acid.
What is the SMILES notation for (3-hydroxy-2-methylpropoxy)boronic acid?
The canonical SMILES for (3-hydroxy-2-methylpropoxy)boronic acid is CC(CO)COB(O)O.
What is the InChIKey of (3-hydroxy-2-methylpropoxy)boronic acid?
The InChIKey is PUTQLEBFDSQNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11BO4/c1-4(2-6)3-9-5(7)8/h4,6-8H,2-3H2,1H3.
What are the key properties of (3-hydroxy-2-methylpropoxy)boronic acid?
(3-hydroxy-2-methylpropoxy)boronic acid has a molecular weight of 133.94 g/mol, XLogP of -1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-methylpropoxy)boronic acid is sourced from PubChem (CID 18764610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).