[4-(3-methyl-2-oxobutyl)phenyl]boronic acid

C11H15BO3 — CID 90365047

IUPAC[4-(3-methyl-2-oxobutyl)phenyl]boronic acid
SMILESCC(C)C(=O)Cc1ccc(B(O)O)cc1
InChIInChI=1S/C11H15BO3/c1-8(2)11(13)7-9-3-5-10(6-4-9)12(14)15/h3-6,8,14-15H,7H2,1-2H3
InChIKeyCIIFTPHSJLXYPG-UHFFFAOYSA-N
MW206.05 g/mol
LogP0.13
Rot. Bonds4

About [4-(3-methyl-2-oxobutyl)phenyl]boronic acid

[4-(3-methyl-2-oxobutyl)phenyl]boronic acid (PubChem CID 90365047) has the molecular formula C11H15BO3 and a molecular weight of 206.05 g/mol. Its IUPAC name is [4-(3-methyl-2-oxobutyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(3-methyl-2-oxobutyl)phenyl]boronic acid
PubChem CID90365047
Molecular FormulaC11H15BO3
Molecular Weight206.05 g/mol
Exact Mass206.11
IUPAC Name[4-(3-methyl-2-oxobutyl)phenyl]boronic acid
SMILESCC(C)C(=O)Cc1ccc(B(O)O)cc1
InChIInChI=1S/C11H15BO3/c1-8(2)11(13)7-9-3-5-10(6-4-9)12(14)15/h3-6,8,14-15H,7H2,1-2H3
InChIKeyCIIFTPHSJLXYPG-UHFFFAOYSA-N
XLogP0.13
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.05
LogP ≤ 50.13
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

[4-(2-oxopropyl)phenyl]boronic acid
CID 74788275
ethane;3-methyl-1-[4-(2-oxopropyl)phenyl]butan-2-one
CID 162736960
3-methyl-1-[4-(2-methylpropanoyl)phenyl]butan-2-one
CID 135216998
[4-(2-oxobut-3-enyl)phenyl]boronic acid
CID 163649195
[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 129154972
3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 21016485
ethane;[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 163399694
4-[4-(3-methyl-2-oxobutyl)phenyl]benzoic acid
CID 82541056
[4-(2-methylbutyl)phenyl]boronic acid
CID 18754957
3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 59159515
3-hydroxy-1-(4-hydroxyphenyl)butan-2-one
CID 66599101
[4-(2-hydroxypropanoyl)phenyl]boronic acid
CID 88984191

Frequently Asked Questions

What is the IUPAC name of [4-(3-methyl-2-oxobutyl)phenyl]boronic acid?
The IUPAC name of [4-(3-methyl-2-oxobutyl)phenyl]boronic acid (CID 90365047) is [4-(3-methyl-2-oxobutyl)phenyl]boronic acid.
What is the SMILES notation for [4-(3-methyl-2-oxobutyl)phenyl]boronic acid?
The canonical SMILES for [4-(3-methyl-2-oxobutyl)phenyl]boronic acid is CC(C)C(=O)Cc1ccc(B(O)O)cc1.
What is the InChIKey of [4-(3-methyl-2-oxobutyl)phenyl]boronic acid?
The InChIKey is CIIFTPHSJLXYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BO3/c1-8(2)11(13)7-9-3-5-10(6-4-9)12(14)15/h3-6,8,14-15H,7H2,1-2H3.
What are the key properties of [4-(3-methyl-2-oxobutyl)phenyl]boronic acid?
[4-(3-methyl-2-oxobutyl)phenyl]boronic acid has a molecular weight of 206.05 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methyl-2-oxobutyl)phenyl]boronic acid is sourced from PubChem (CID 90365047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).