5-bromo-4-hydroxy-3-methyl-4-phenylpentan-2-one

C12H15BrO2 — CID 10460440

IUPAC5-bromo-4-hydroxy-3-methyl-4-phenylpentan-2-one
SMILESCC(=O)C(C)C(O)(CBr)c1ccccc1
InChIInChI=1S/C12H15BrO2/c1-9(10(2)14)12(15,8-13)11-6-4-3-5-7-11/h3-7,9,15H,8H2,1-2H3
InChIKeyLDXIHYNWTBSXPA-UHFFFAOYSA-N
MW271.15 g/mol
LogP2.49
Rot. Bonds4

About 5-bromo-4-hydroxy-3-methyl-4-phenylpentan-2-one

5-bromo-4-hydroxy-3-methyl-4-phenylpentan-2-one (PubChem CID 10460440) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is 5-bromo-4-hydroxy-3-methyl-4-phenylpentan-2-one.

Molecular Properties

Compound Name5-bromo-4-hydroxy-3-methyl-4-phenylpentan-2-one
PubChem CID10460440
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name5-bromo-4-hydroxy-3-methyl-4-phenylpentan-2-one
SMILESCC(=O)C(C)C(O)(CBr)c1ccccc1
InChIInChI=1S/C12H15BrO2/c1-9(10(2)14)12(15,8-13)11-6-4-3-5-7-11/h3-7,9,15H,8H2,1-2H3
InChIKeyLDXIHYNWTBSXPA-UHFFFAOYSA-N
XLogP2.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-methyl-4-(methylamino)-4-phenylbutan-2-one
CID 174652042
3-hydroxy-4-methoxy-2-methyl-3-phenylbutanoic acid
CID 103465941
4-amino-3-bromo-3-phenylpentan-2-one
CID 174845533
(3S,4R)-3-amino-4-hydroxy-4-phenylpentan-2-one
CID 122674877
[(2S,3S)-3-methyl-4-oxo-2-phenylpentan-2-yl] acetate
CID 134546197
3-bromo-2-methyl-2-phenylpropanoic acid
CID 131843257
methyl (2S)-3-bromo-2-hydroxy-2-phenylpropanoate
CID 99866628
(4R,5R)-5-hydroxy-4-methyl-5-phenylhexan-3-one
CID 13299690
(3S)-3-amino-4-methyl-4-phenylpentan-2-one
CID 138709724
S-phenyl (2S,3R)-3-hydroxy-2-methyl-3-phenylhexanethioate
CID 102470628
ethane;2-hydroxy-2,2-diphenylacetic acid
CID 143307418
(2S)-1-bromo-2-phenylbutan-2-ol
CID 101213758

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-hydroxy-3-methyl-4-phenylpentan-2-one?
The IUPAC name of 5-bromo-4-hydroxy-3-methyl-4-phenylpentan-2-one (CID 10460440) is 5-bromo-4-hydroxy-3-methyl-4-phenylpentan-2-one.
What is the SMILES notation for 5-bromo-4-hydroxy-3-methyl-4-phenylpentan-2-one?
The canonical SMILES for 5-bromo-4-hydroxy-3-methyl-4-phenylpentan-2-one is CC(=O)C(C)C(O)(CBr)c1ccccc1.
What is the InChIKey of 5-bromo-4-hydroxy-3-methyl-4-phenylpentan-2-one?
The InChIKey is LDXIHYNWTBSXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-9(10(2)14)12(15,8-13)11-6-4-3-5-7-11/h3-7,9,15H,8H2,1-2H3.
What are the key properties of 5-bromo-4-hydroxy-3-methyl-4-phenylpentan-2-one?
5-bromo-4-hydroxy-3-methyl-4-phenylpentan-2-one has a molecular weight of 271.15 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-hydroxy-3-methyl-4-phenylpentan-2-one is sourced from PubChem (CID 10460440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).