[3-(butan-2-yloxymethyl)-4-methoxyphenyl]boronic acid

C12H19BO4 — CID 54969280

IUPAC[3-(butan-2-yloxymethyl)-4-methoxyphenyl]boronic acid
SMILESCCC(C)OCc1cc(B(O)O)ccc1OC
InChIInChI=1S/C12H19BO4/c1-4-9(2)17-8-10-7-11(13(14)15)5-6-12(10)16-3/h5-7,9,14-15H,4,8H2,1-3H3
InChIKeyIJNPKGKIVNAWSE-UHFFFAOYSA-N
MW238.09 g/mol
LogP0.69
Rot. Bonds6

About [3-(butan-2-yloxymethyl)-4-methoxyphenyl]boronic acid

[3-(butan-2-yloxymethyl)-4-methoxyphenyl]boronic acid (PubChem CID 54969280) has the molecular formula C12H19BO4 and a molecular weight of 238.09 g/mol. Its IUPAC name is [3-(butan-2-yloxymethyl)-4-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[3-(butan-2-yloxymethyl)-4-methoxyphenyl]boronic acid
PubChem CID54969280
Molecular FormulaC12H19BO4
Molecular Weight238.09 g/mol
Exact Mass238.14
IUPAC Name[3-(butan-2-yloxymethyl)-4-methoxyphenyl]boronic acid
SMILESCCC(C)OCc1cc(B(O)O)ccc1OC
InChIInChI=1S/C12H19BO4/c1-4-9(2)17-8-10-7-11(13(14)15)5-6-12(10)16-3/h5-7,9,14-15H,4,8H2,1-3H3
InChIKeyIJNPKGKIVNAWSE-UHFFFAOYSA-N
XLogP0.69
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.09
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(butan-2-yloxymethyl)-4-methoxyphenyl]methyl]ethanamine
CID 62018205
[4-methoxy-3-(3-methylbutylsulfanylmethyl)phenyl]boronic acid
CID 107754390
4-[[(2S)-butan-2-yl]oxymethyl]-3-methoxyaniline
CID 124681084
[4-methoxy-3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]boronic acid
CID 63967318
[3-(cyclohexylmethoxymethyl)-4-methoxyphenyl]boronic acid
CID 62382655
[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-methoxyphenyl]boronic acid
CID 63699064
[4-[(5-chloro-2-methoxyphenyl)methoxy]-3-methylphenyl]boronic acid
CID 63217158
4-(butan-2-yloxymethyl)-2-methoxyphenol
CID 11206597
[4-methoxy-3-(4-methylpentan-2-yloxymethyl)phenyl]methanol
CID 62019700
1,2-bis(butan-2-yloxymethyl)benzene
CID 21285753
(3-fluoro-4-methoxyphenyl)boronic acid
CID 2782194
[4-methoxy-3-(propan-2-yloxymethyl)phenyl]methanol
CID 62019697

Frequently Asked Questions

What is the IUPAC name of [3-(butan-2-yloxymethyl)-4-methoxyphenyl]boronic acid?
The IUPAC name of [3-(butan-2-yloxymethyl)-4-methoxyphenyl]boronic acid (CID 54969280) is [3-(butan-2-yloxymethyl)-4-methoxyphenyl]boronic acid.
What is the SMILES notation for [3-(butan-2-yloxymethyl)-4-methoxyphenyl]boronic acid?
The canonical SMILES for [3-(butan-2-yloxymethyl)-4-methoxyphenyl]boronic acid is CCC(C)OCc1cc(B(O)O)ccc1OC.
What is the InChIKey of [3-(butan-2-yloxymethyl)-4-methoxyphenyl]boronic acid?
The InChIKey is IJNPKGKIVNAWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BO4/c1-4-9(2)17-8-10-7-11(13(14)15)5-6-12(10)16-3/h5-7,9,14-15H,4,8H2,1-3H3.
What are the key properties of [3-(butan-2-yloxymethyl)-4-methoxyphenyl]boronic acid?
[3-(butan-2-yloxymethyl)-4-methoxyphenyl]boronic acid has a molecular weight of 238.09 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(butan-2-yloxymethyl)-4-methoxyphenyl]boronic acid is sourced from PubChem (CID 54969280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).