[(2R)-5-methyl-4-oxo-1-phenylhexan-2-yl]boronic acid

C13H19BO3 — CID 160779588

IUPAC[(2R)-5-methyl-4-oxo-1-phenylhexan-2-yl]boronic acid
SMILESCC(C)C(=O)C[C@@H](Cc1ccccc1)B(O)O
InChIInChI=1S/C13H19BO3/c1-10(2)13(15)9-12(14(16)17)8-11-6-4-3-5-7-11/h3-7,10,12,16-17H,8-9H2,1-2H3/t12-/m1/s1
InChIKeyPJUMULWRDLVTEO-GFCCVEGCSA-N
MW234.10 g/mol
LogP1.69
Rot. Bonds6

About [(2R)-5-methyl-4-oxo-1-phenylhexan-2-yl]boronic acid

[(2R)-5-methyl-4-oxo-1-phenylhexan-2-yl]boronic acid (PubChem CID 160779588) has the molecular formula C13H19BO3 and a molecular weight of 234.10 g/mol. Its IUPAC name is [(2R)-5-methyl-4-oxo-1-phenylhexan-2-yl]boronic acid.

Molecular Properties

Compound Name[(2R)-5-methyl-4-oxo-1-phenylhexan-2-yl]boronic acid
PubChem CID160779588
Molecular FormulaC13H19BO3
Molecular Weight234.10 g/mol
Exact Mass234.14
IUPAC Name[(2R)-5-methyl-4-oxo-1-phenylhexan-2-yl]boronic acid
SMILESCC(C)C(=O)C[C@@H](Cc1ccccc1)B(O)O
InChIInChI=1S/C13H19BO3/c1-10(2)13(15)9-12(14(16)17)8-11-6-4-3-5-7-11/h3-7,10,12,16-17H,8-9H2,1-2H3/t12-/m1/s1
InChIKeyPJUMULWRDLVTEO-GFCCVEGCSA-N
XLogP1.69
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.10
LogP ≤ 51.69
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

(5R)-2,5-dimethyl-6-phenylhexan-3-one;3-methylbutan-2-one
CID 162136934
methyl 2-benzyl-5-methyl-4-oxohexanoate
CID 58307925
methyl N-[(2R)-5-methyl-4-oxo-1-phenylhexan-2-yl]carbamate
CID 59470684
(5R)-5-benzyl-6-(hydroxy-methyl-methylidene-λ5-phosphanyl)oxy-2-methylhexan-3-one
CID 159169175
[1-(2-hydroxy-3-methylphenyl)-4-oxo-5-phenylmethoxypentan-2-yl]boronic acid
CID 157338398
3-methyl-1-phenylmethoxybutan-2-one
CID 22953611
methyl N-(6-methyl-5-oxo-1-phenyl-3-sulfanylheptan-2-yl)carbamate
CID 123401423
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
oxalic acid;1-phenylpropan-2-ol
CID 162336088
(1R)-1-amino-4-methyl-1-phenylpentan-3-one
CID 58688874
(5S)-2-benzyl-5-hydroxy-4-oxohexanoic acid
CID 176961805

Frequently Asked Questions

What is the IUPAC name of [(2R)-5-methyl-4-oxo-1-phenylhexan-2-yl]boronic acid?
The IUPAC name of [(2R)-5-methyl-4-oxo-1-phenylhexan-2-yl]boronic acid (CID 160779588) is [(2R)-5-methyl-4-oxo-1-phenylhexan-2-yl]boronic acid.
What is the SMILES notation for [(2R)-5-methyl-4-oxo-1-phenylhexan-2-yl]boronic acid?
The canonical SMILES for [(2R)-5-methyl-4-oxo-1-phenylhexan-2-yl]boronic acid is CC(C)C(=O)C[C@@H](Cc1ccccc1)B(O)O.
What is the InChIKey of [(2R)-5-methyl-4-oxo-1-phenylhexan-2-yl]boronic acid?
The InChIKey is PJUMULWRDLVTEO-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H19BO3/c1-10(2)13(15)9-12(14(16)17)8-11-6-4-3-5-7-11/h3-7,10,12,16-17H,8-9H2,1-2H3/t12-/m1/s1.
What are the key properties of [(2R)-5-methyl-4-oxo-1-phenylhexan-2-yl]boronic acid?
[(2R)-5-methyl-4-oxo-1-phenylhexan-2-yl]boronic acid has a molecular weight of 234.10 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-methyl-4-oxo-1-phenylhexan-2-yl]boronic acid is sourced from PubChem (CID 160779588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).