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

C11H17BO3 — CID 83140010

IUPAC[2-methyl-4-(2-methylpropoxy)phenyl]boronic acid
SMILESCc1cc(OCC(C)C)ccc1B(O)O
InChIInChI=1S/C11H17BO3/c1-8(2)7-15-10-4-5-11(12(13)14)9(3)6-10/h4-6,8,13-14H,7H2,1-3H3
InChIKeyWOKNCQNLUBMWGD-UHFFFAOYSA-N
MW208.07 g/mol
LogP0.71
Rot. Bonds4

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

[2-methyl-4-(2-methylpropoxy)phenyl]boronic acid (PubChem CID 83140010) has the molecular formula C11H17BO3 and a molecular weight of 208.07 g/mol. Its IUPAC name is [2-methyl-4-(2-methylpropoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[2-methyl-4-(2-methylpropoxy)phenyl]boronic acid
PubChem CID83140010
Molecular FormulaC11H17BO3
Molecular Weight208.07 g/mol
Exact Mass208.13
IUPAC Name[2-methyl-4-(2-methylpropoxy)phenyl]boronic acid
SMILESCc1cc(OCC(C)C)ccc1B(O)O
InChIInChI=1S/C11H17BO3/c1-8(2)7-15-10-4-5-11(12(13)14)9(3)6-10/h4-6,8,13-14H,7H2,1-3H3
InChIKeyWOKNCQNLUBMWGD-UHFFFAOYSA-N
XLogP0.71
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.07
LogP ≤ 50.71
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-methylbutoxy)phenyl]boronic acid
CID 83141077
1,2-dimethyl-4-(2-methylpropoxy)benzene
CID 20812254
[4-(2-methylpropoxy)-2-(trifluoromethyl)phenyl]boronic acid
CID 56737670
1-[2-methyl-4-(2-methylpropoxy)phenyl]ethanone
CID 20716286
[4-[(4-ethylphenyl)methoxy]-2-methylphenyl]boronic acid
CID 83140673
2-methyl-4-(2-methylpropoxy)benzonitrile
CID 80502714
[2-methyl-4-(2-methylsulfonylethoxy)phenyl]boronic acid
CID 83140998
2-methyl-6-(2-methylpropoxy)-1,3-benzothiazole
CID 58125430
2,6-dimethyl-4-(2-methylpropoxy)benzoic acid
CID 59820032
[4-(3-methoxy-3-methylbutoxy)-2-methylphenyl]boronic acid
CID 103034423
1,1,1-trifluoro-2-[2-methyl-4-(2-methylpropoxy)phenyl]propan-2-ol
CID 83958506
3-[2-methyl-4-(2-methylpropoxy)phenyl]butanoic acid
CID 83958510

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(2-methylpropoxy)phenyl]boronic acid?
The IUPAC name of [2-methyl-4-(2-methylpropoxy)phenyl]boronic acid (CID 83140010) is [2-methyl-4-(2-methylpropoxy)phenyl]boronic acid.
What is the SMILES notation for [2-methyl-4-(2-methylpropoxy)phenyl]boronic acid?
The canonical SMILES for [2-methyl-4-(2-methylpropoxy)phenyl]boronic acid is Cc1cc(OCC(C)C)ccc1B(O)O.
What is the InChIKey of [2-methyl-4-(2-methylpropoxy)phenyl]boronic acid?
The InChIKey is WOKNCQNLUBMWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BO3/c1-8(2)7-15-10-4-5-11(12(13)14)9(3)6-10/h4-6,8,13-14H,7H2,1-3H3.
What are the key properties of [2-methyl-4-(2-methylpropoxy)phenyl]boronic acid?
[2-methyl-4-(2-methylpropoxy)phenyl]boronic acid has a molecular weight of 208.07 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(2-methylpropoxy)phenyl]boronic acid is sourced from PubChem (CID 83140010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).