2,3-dimethylbutane-2,3-diol;(4-methoxyphenyl)boronic acid

C13H23BO5 — CID 71116543

IUPAC2,3-dimethylbutane-2,3-diol;(4-methoxyphenyl)boronic acid
SMILESCC(C)(O)C(C)(C)O.COc1ccc(B(O)O)cc1
InChIInChI=1S/C7H9BO3.C6H14O2/c1-11-7-4-2-6(3-5-7)8(9)10;1-5(2,7)6(3,4)8/h2-5,9-10H,1H3;7-8H,1-4H3
InChIKeyKGPIPIXYBLQNCC-UHFFFAOYSA-N
MW270.13 g/mol
LogP-0.10
Rot. Bonds3

About 2,3-dimethylbutane-2,3-diol;(4-methoxyphenyl)boronic acid

2,3-dimethylbutane-2,3-diol;(4-methoxyphenyl)boronic acid (PubChem CID 71116543) has the molecular formula C13H23BO5 and a molecular weight of 270.13 g/mol. Its IUPAC name is 2,3-dimethylbutane-2,3-diol;(4-methoxyphenyl)boronic acid.

Molecular Properties

Compound Name2,3-dimethylbutane-2,3-diol;(4-methoxyphenyl)boronic acid
PubChem CID71116543
Molecular FormulaC13H23BO5
Molecular Weight270.13 g/mol
Exact Mass270.16
IUPAC Name2,3-dimethylbutane-2,3-diol;(4-methoxyphenyl)boronic acid
SMILESCC(C)(O)C(C)(C)O.COc1ccc(B(O)O)cc1
InChIInChI=1S/C7H9BO3.C6H14O2/c1-11-7-4-2-6(3-5-7)8(9)10;1-5(2,7)6(3,4)8/h2-5,9-10H,1H3;7-8H,1-4H3
InChIKeyKGPIPIXYBLQNCC-UHFFFAOYSA-N
XLogP-0.10
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 5-0.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-hydroxypropan-2-yl)phenyl]boronic acid
CID 55267383
(3-methoxyphenyl)boronic acid
CID 2734370
2,3-dimethylbutane-2,3-diol;(3-phenoxyphenyl)boronic acid
CID 138393559
[4-(5-methoxypyrimidin-2-yl)phenyl]boronic acid
CID 142404996
[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]boronic acid
CID 54970401
1-diaminoboranyl-4-methoxybenzene
CID 174068514
methane;[4-(4-methoxyphenoxy)phenyl]-dimethylborane
CID 160959342
2,3-dimethylbutane-2,3-diol;pyridin-3-ylboronic acid
CID 162238895
CID 102373172
CID 102373172
dipotassium;(4-methoxyphenyl)-dioxidoborane
CID 163211684
CID 59188706
CID 59188706
2-(4-methoxyphenyl)butan-2-ol
CID 10307904

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbutane-2,3-diol;(4-methoxyphenyl)boronic acid?
The IUPAC name of 2,3-dimethylbutane-2,3-diol;(4-methoxyphenyl)boronic acid (CID 71116543) is 2,3-dimethylbutane-2,3-diol;(4-methoxyphenyl)boronic acid.
What is the SMILES notation for 2,3-dimethylbutane-2,3-diol;(4-methoxyphenyl)boronic acid?
The canonical SMILES for 2,3-dimethylbutane-2,3-diol;(4-methoxyphenyl)boronic acid is CC(C)(O)C(C)(C)O.COc1ccc(B(O)O)cc1.
What is the InChIKey of 2,3-dimethylbutane-2,3-diol;(4-methoxyphenyl)boronic acid?
The InChIKey is KGPIPIXYBLQNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BO3.C6H14O2/c1-11-7-4-2-6(3-5-7)8(9)10;1-5(2,7)6(3,4)8/h2-5,9-10H,1H3;7-8H,1-4H3.
What are the key properties of 2,3-dimethylbutane-2,3-diol;(4-methoxyphenyl)boronic acid?
2,3-dimethylbutane-2,3-diol;(4-methoxyphenyl)boronic acid has a molecular weight of 270.13 g/mol, XLogP of -0.10, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutane-2,3-diol;(4-methoxyphenyl)boronic acid is sourced from PubChem (CID 71116543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).