[3-(3-methylbutanoyl)phenyl]boronic acid

C11H15BO3 — CID 74788598

IUPAC[3-(3-methylbutanoyl)phenyl]boronic acid
SMILESCC(C)CC(=O)c1cccc(B(O)O)c1
InChIInChI=1S/C11H15BO3/c1-8(2)6-11(13)9-4-3-5-10(7-9)12(14)15/h3-5,7-8,14-15H,6H2,1-2H3
InChIKeyLRVNWWSPVGZJSF-UHFFFAOYSA-N
MW206.05 g/mol
LogP0.60
Rot. Bonds4

About [3-(3-methylbutanoyl)phenyl]boronic acid

[3-(3-methylbutanoyl)phenyl]boronic acid (PubChem CID 74788598) has the molecular formula C11H15BO3 and a molecular weight of 206.05 g/mol. Its IUPAC name is [3-(3-methylbutanoyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(3-methylbutanoyl)phenyl]boronic acid
PubChem CID74788598
Molecular FormulaC11H15BO3
Molecular Weight206.05 g/mol
Exact Mass206.11
IUPAC Name[3-(3-methylbutanoyl)phenyl]boronic acid
SMILESCC(C)CC(=O)c1cccc(B(O)O)c1
InChIInChI=1S/C11H15BO3/c1-8(2)6-11(13)9-4-3-5-10(7-9)12(14)15/h3-5,7-8,14-15H,6H2,1-2H3
InChIKeyLRVNWWSPVGZJSF-UHFFFAOYSA-N
XLogP0.60
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 ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-(3-methylbutanoyl)phenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-iodophenyl)-3-methylbutan-1-one
CID 114962386
3-(3-methylbutanoyl)benzonitrile
CID 58853951
2,6-dimethylheptan-4-one;3-methyl-1-phenylbutan-1-one
CID 174883238
(3R)-1-(3-fluorophenyl)-3-iodobutan-1-one
CID 143250883
(3-butoxycarbonylphenyl)boronic acid
CID 11183638
(3-carbamoylphenyl)-methylborinic acid
CID 142939435
1-dibenzofuran-2-yl-3-methylbutan-1-one
CID 43160223
(3-phenylmethoxycarbonylphenyl)boronic acid
CID 2773249
3-methyl-1-(2-phenyl-1,3-benzoxazol-6-yl)butan-1-one
CID 67466384
3,4-dimethyl-1-phenylpentan-1-one
CID 24976524
1-(4-bromo-3-fluorophenyl)-3-methylbutan-1-one
CID 114962413
1-(2,3-dihydro-1H-inden-5-yl)-3-methylbutan-1-one
CID 43161092

Frequently Asked Questions

What is the IUPAC name of [3-(3-methylbutanoyl)phenyl]boronic acid?
The IUPAC name of [3-(3-methylbutanoyl)phenyl]boronic acid (CID 74788598) is [3-(3-methylbutanoyl)phenyl]boronic acid.
What is the SMILES notation for [3-(3-methylbutanoyl)phenyl]boronic acid?
The canonical SMILES for [3-(3-methylbutanoyl)phenyl]boronic acid is CC(C)CC(=O)c1cccc(B(O)O)c1.
What is the InChIKey of [3-(3-methylbutanoyl)phenyl]boronic acid?
The InChIKey is LRVNWWSPVGZJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BO3/c1-8(2)6-11(13)9-4-3-5-10(7-9)12(14)15/h3-5,7-8,14-15H,6H2,1-2H3.
What are the key properties of [3-(3-methylbutanoyl)phenyl]boronic acid?
[3-(3-methylbutanoyl)phenyl]boronic acid has a molecular weight of 206.05 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methylbutanoyl)phenyl]boronic acid is sourced from PubChem (CID 74788598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).