(4S)-5-bromo-4-hydroxy-4-methylpentan-2-one

C6H11BrO2 — CID 155123975

IUPAC(4S)-5-bromo-4-hydroxy-4-methylpentan-2-one
SMILESCC(=O)C[C@](C)(O)CBr
InChIInChI=1S/C6H11BrO2/c1-5(8)3-6(2,9)4-7/h9H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyIUHTXAVPMALQHL-LURJTMIESA-N
MW195.06 g/mol
LogP1.11
Rot. Bonds3

About (4S)-5-bromo-4-hydroxy-4-methylpentan-2-one

(4S)-5-bromo-4-hydroxy-4-methylpentan-2-one (PubChem CID 155123975) has the molecular formula C6H11BrO2 and a molecular weight of 195.06 g/mol. Its IUPAC name is (4S)-5-bromo-4-hydroxy-4-methylpentan-2-one.

Molecular Properties

Compound Name(4S)-5-bromo-4-hydroxy-4-methylpentan-2-one
PubChem CID155123975
Molecular FormulaC6H11BrO2
Molecular Weight195.06 g/mol
Exact Mass193.99
IUPAC Name(4S)-5-bromo-4-hydroxy-4-methylpentan-2-one
SMILESCC(=O)C[C@](C)(O)CBr
InChIInChI=1S/C6H11BrO2/c1-5(8)3-6(2,9)4-7/h9H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyIUHTXAVPMALQHL-LURJTMIESA-N
XLogP1.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.06
LogP ≤ 51.11
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-4-methylpentan-2-one
CID 87257073
4,4,5,5-tetramethyloctane-2,7-dione
CID 28679
4-amino-4-methylpentan-2-one;ethane
CID 142087513
sodium;4-hydroxy-4-methylpentan-2-one;chloride
CID 174855512
4-hydroxy-4-methyltetradecan-2-one
CID 174972394
CID 159178711
CID 159178711
4-hydroxy-4-methylpentan-2-one;methoxymethane
CID 87184803
4,4-bis(2-oxopropyl)heptane-2,6-dione
CID 118031605
2-methyl-4-oxopentan-2-olate
CID 101443169
3-acetyl-3-methylhexane-2,5-dione
CID 12571378
4-hydroxy-4-methyl-5-phenylpentan-2-one
CID 121010182
1-bromopropan-2-one;ethane
CID 171800976

Frequently Asked Questions

What is the IUPAC name of (4S)-5-bromo-4-hydroxy-4-methylpentan-2-one?
The IUPAC name of (4S)-5-bromo-4-hydroxy-4-methylpentan-2-one (CID 155123975) is (4S)-5-bromo-4-hydroxy-4-methylpentan-2-one.
What is the SMILES notation for (4S)-5-bromo-4-hydroxy-4-methylpentan-2-one?
The canonical SMILES for (4S)-5-bromo-4-hydroxy-4-methylpentan-2-one is CC(=O)C[C@](C)(O)CBr.
What is the InChIKey of (4S)-5-bromo-4-hydroxy-4-methylpentan-2-one?
The InChIKey is IUHTXAVPMALQHL-LURJTMIESA-N. The full InChI is InChI=1S/C6H11BrO2/c1-5(8)3-6(2,9)4-7/h9H,3-4H2,1-2H3/t6-/m0/s1.
What are the key properties of (4S)-5-bromo-4-hydroxy-4-methylpentan-2-one?
(4S)-5-bromo-4-hydroxy-4-methylpentan-2-one has a molecular weight of 195.06 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-bromo-4-hydroxy-4-methylpentan-2-one is sourced from PubChem (CID 155123975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).