[2-methyl-4-(2-methylbutoxy)phenyl]boronic acid

C12H19BO3 — CID 83141077

IUPAC[2-methyl-4-(2-methylbutoxy)phenyl]boronic acid
SMILESCCC(C)COc1ccc(B(O)O)c(C)c1
InChIInChI=1S/C12H19BO3/c1-4-9(2)8-16-11-5-6-12(13(14)15)10(3)7-11/h5-7,9,14-15H,4,8H2,1-3H3
InChIKeyMFVFTQBXJUTLLS-UHFFFAOYSA-N
MW222.09 g/mol
LogP1.10
Rot. Bonds5

About [2-methyl-4-(2-methylbutoxy)phenyl]boronic acid

[2-methyl-4-(2-methylbutoxy)phenyl]boronic acid (PubChem CID 83141077) has the molecular formula C12H19BO3 and a molecular weight of 222.09 g/mol. Its IUPAC name is [2-methyl-4-(2-methylbutoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[2-methyl-4-(2-methylbutoxy)phenyl]boronic acid
PubChem CID83141077
Molecular FormulaC12H19BO3
Molecular Weight222.09 g/mol
Exact Mass222.14
IUPAC Name[2-methyl-4-(2-methylbutoxy)phenyl]boronic acid
SMILESCCC(C)COc1ccc(B(O)O)c(C)c1
InChIInChI=1S/C12H19BO3/c1-4-9(2)8-16-11-5-6-12(13(14)15)10(3)7-11/h5-7,9,14-15H,4,8H2,1-3H3
InChIKeyMFVFTQBXJUTLLS-UHFFFAOYSA-N
XLogP1.10
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.09
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-4-(2-methylpropoxy)phenyl]boronic acid
CID 83140010
[4-(2-methylbutoxy)phenyl]boronic acid
CID 62104576
[4-[(4-ethylphenyl)methoxy]-2-methylphenyl]boronic acid
CID 83140673
2-methyl-4-(2-methylbutoxy)benzenesulfonyl chloride
CID 82911652
[4-[(1-butan-2-ylpyrazol-3-yl)methoxy]-2-methylphenyl]boronic acid
CID 83136882
4-[2-methyl-4-(2-methylbutoxy)phenyl]but-3-yn-1-ol
CID 83135257
4-[(2S)-2-methylbutoxy]phenol
CID 1490310
[6-(2-methylpentoxy)naphthalen-2-yl]boronic acid
CID 63549209
[2-methyl-4-(2-methylsulfonylethoxy)phenyl]boronic acid
CID 83140998
2-[4,6-bis[2-hydroxy-4-(2-methylbutoxy)phenyl]-1,3,5-triazin-2-yl]-5-(2-methylbutoxy)phenol
CID 135611720
[4-(3-methoxy-3-methylbutoxy)-2-methylphenyl]boronic acid
CID 103034423
1-[3-(2-methylbutoxy)phenyl]ethanol
CID 62104387

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(2-methylbutoxy)phenyl]boronic acid?
The IUPAC name of [2-methyl-4-(2-methylbutoxy)phenyl]boronic acid (CID 83141077) is [2-methyl-4-(2-methylbutoxy)phenyl]boronic acid.
What is the SMILES notation for [2-methyl-4-(2-methylbutoxy)phenyl]boronic acid?
The canonical SMILES for [2-methyl-4-(2-methylbutoxy)phenyl]boronic acid is CCC(C)COc1ccc(B(O)O)c(C)c1.
What is the InChIKey of [2-methyl-4-(2-methylbutoxy)phenyl]boronic acid?
The InChIKey is MFVFTQBXJUTLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BO3/c1-4-9(2)8-16-11-5-6-12(13(14)15)10(3)7-11/h5-7,9,14-15H,4,8H2,1-3H3.
What are the key properties of [2-methyl-4-(2-methylbutoxy)phenyl]boronic acid?
[2-methyl-4-(2-methylbutoxy)phenyl]boronic acid has a molecular weight of 222.09 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(2-methylbutoxy)phenyl]boronic acid is sourced from PubChem (CID 83141077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).