2,3-dimethylbutane-2,3-diol;methylboronic acid

C7H19BO4 — CID 86587082

IUPAC2,3-dimethylbutane-2,3-diol;methylboronic acid
SMILESCB(O)O.CC(C)(O)C(C)(C)O
InChIInChI=1S/C6H14O2.CH5BO2/c1-5(2,7)6(3,4)8;1-2(3)4/h7-8H,1-4H3;3-4H,1H3
InChIKeyMAULOCRWIJCMMI-UHFFFAOYSA-N
MW178.04 g/mol
LogP-0.38
Rot. Bonds1

About 2,3-dimethylbutane-2,3-diol;methylboronic acid

2,3-dimethylbutane-2,3-diol;methylboronic acid (PubChem CID 86587082) has the molecular formula C7H19BO4 and a molecular weight of 178.04 g/mol. Its IUPAC name is 2,3-dimethylbutane-2,3-diol;methylboronic acid.

Molecular Properties

Compound Name2,3-dimethylbutane-2,3-diol;methylboronic acid
PubChem CID86587082
Molecular FormulaC7H19BO4
Molecular Weight178.04 g/mol
Exact Mass178.14
IUPAC Name2,3-dimethylbutane-2,3-diol;methylboronic acid
SMILESCB(O)O.CC(C)(O)C(C)(C)O
InChIInChI=1S/C6H14O2.CH5BO2/c1-5(2,7)6(3,4)8;1-2(3)4/h7-8H,1-4H3;3-4H,1H3
InChIKeyMAULOCRWIJCMMI-UHFFFAOYSA-N
XLogP-0.38
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.04
LogP ≤ 5-0.38
H-Bond Donors ≤ 54
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 2,3-dimethylbutane-2,3-diol;methylboronic acid?
The IUPAC name of 2,3-dimethylbutane-2,3-diol;methylboronic acid (CID 86587082) is 2,3-dimethylbutane-2,3-diol;methylboronic acid.
What is the SMILES notation for 2,3-dimethylbutane-2,3-diol;methylboronic acid?
The canonical SMILES for 2,3-dimethylbutane-2,3-diol;methylboronic acid is CB(O)O.CC(C)(O)C(C)(C)O.
What is the InChIKey of 2,3-dimethylbutane-2,3-diol;methylboronic acid?
The InChIKey is MAULOCRWIJCMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.CH5BO2/c1-5(2,7)6(3,4)8;1-2(3)4/h7-8H,1-4H3;3-4H,1H3.
What are the key properties of 2,3-dimethylbutane-2,3-diol;methylboronic acid?
2,3-dimethylbutane-2,3-diol;methylboronic acid has a molecular weight of 178.04 g/mol, XLogP of -0.38, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutane-2,3-diol;methylboronic acid is sourced from PubChem (CID 86587082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).