[3,4-dimethoxy-2-(2-methylpropoxy)phenyl]boronic acid

C12H19BO5 — CID 67467385

IUPAC[3,4-dimethoxy-2-(2-methylpropoxy)phenyl]boronic acid
SMILESCOc1ccc(B(O)O)c(OCC(C)C)c1OC
InChIInChI=1S/C12H19BO5/c1-8(2)7-18-11-9(13(14)15)5-6-10(16-3)12(11)17-4/h5-6,8,14-15H,7H2,1-4H3
InChIKeyKZVXHCWGHYBVRP-UHFFFAOYSA-N
MW254.09 g/mol
LogP0.42
Rot. Bonds6

About [3,4-dimethoxy-2-(2-methylpropoxy)phenyl]boronic acid

[3,4-dimethoxy-2-(2-methylpropoxy)phenyl]boronic acid (PubChem CID 67467385) has the molecular formula C12H19BO5 and a molecular weight of 254.09 g/mol. Its IUPAC name is [3,4-dimethoxy-2-(2-methylpropoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[3,4-dimethoxy-2-(2-methylpropoxy)phenyl]boronic acid
PubChem CID67467385
Molecular FormulaC12H19BO5
Molecular Weight254.09 g/mol
Exact Mass254.13
IUPAC Name[3,4-dimethoxy-2-(2-methylpropoxy)phenyl]boronic acid
SMILESCOc1ccc(B(O)O)c(OCC(C)C)c1OC
InChIInChI=1S/C12H19BO5/c1-8(2)7-18-11-9(13(14)15)5-6-10(16-3)12(11)17-4/h5-6,8,14-15H,7H2,1-4H3
InChIKeyKZVXHCWGHYBVRP-UHFFFAOYSA-N
XLogP0.42
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.09
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxy-6-methyl-2-(2-methylpropoxy)phenol
CID 86195094
[4-chloro-2-(2-methylpropoxy)phenyl]boronic acid
CID 53216479
(1R)-4-methyl-1-(2,3,4-trimethoxyphenyl)pentan-1-amine
CID 171199872
2-bromo-1-ethynyl-4-methoxy-3-(2-methylpropoxy)benzene
CID 176513499
(2R)-2-amino-2-(2,3,4-trimethoxyphenyl)ethanol
CID 42579797
[2-methyl-4-(2-methylpropoxy)phenyl]boronic acid
CID 83140010
1-(2,6-dimethoxyphenoxy)propan-2-ylhydrazine
CID 112512168
5-[3,4-dimethoxy-2-(2-methylpropoxy)phenyl]-2,3-dihydroinden-1-one
CID 54577161
2-methoxy-3-(2-methylpropoxy)benzoic acid
CID 82161609
1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethanamine
CID 16788840
2-(2-ethoxy-3,4-dimethoxyphenyl)propan-1-amine
CID 117351336
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 16503166

Frequently Asked Questions

What is the IUPAC name of [3,4-dimethoxy-2-(2-methylpropoxy)phenyl]boronic acid?
The IUPAC name of [3,4-dimethoxy-2-(2-methylpropoxy)phenyl]boronic acid (CID 67467385) is [3,4-dimethoxy-2-(2-methylpropoxy)phenyl]boronic acid.
What is the SMILES notation for [3,4-dimethoxy-2-(2-methylpropoxy)phenyl]boronic acid?
The canonical SMILES for [3,4-dimethoxy-2-(2-methylpropoxy)phenyl]boronic acid is COc1ccc(B(O)O)c(OCC(C)C)c1OC.
What is the InChIKey of [3,4-dimethoxy-2-(2-methylpropoxy)phenyl]boronic acid?
The InChIKey is KZVXHCWGHYBVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BO5/c1-8(2)7-18-11-9(13(14)15)5-6-10(16-3)12(11)17-4/h5-6,8,14-15H,7H2,1-4H3.
What are the key properties of [3,4-dimethoxy-2-(2-methylpropoxy)phenyl]boronic acid?
[3,4-dimethoxy-2-(2-methylpropoxy)phenyl]boronic acid has a molecular weight of 254.09 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dimethoxy-2-(2-methylpropoxy)phenyl]boronic acid is sourced from PubChem (CID 67467385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).