6-bromo-3-hydroxy-2-methylhexanoic acid

C7H13BrO3 — CID 14637746

IUPAC6-bromo-3-hydroxy-2-methylhexanoic acid
SMILESCC(C(=O)O)C(O)CCCBr
InChIInChI=1S/C7H13BrO3/c1-5(7(10)11)6(9)3-2-4-8/h5-6,9H,2-4H2,1H3,(H,10,11)
InChIKeyDXLWOEGAXBIOTI-UHFFFAOYSA-N
MW225.08 g/mol
LogP1.24
Rot. Bonds5

About 6-bromo-3-hydroxy-2-methylhexanoic acid

6-bromo-3-hydroxy-2-methylhexanoic acid (PubChem CID 14637746) has the molecular formula C7H13BrO3 and a molecular weight of 225.08 g/mol. Its IUPAC name is 6-bromo-3-hydroxy-2-methylhexanoic acid.

Molecular Properties

Compound Name6-bromo-3-hydroxy-2-methylhexanoic acid
PubChem CID14637746
Molecular FormulaC7H13BrO3
Molecular Weight225.08 g/mol
Exact Mass224.00
IUPAC Name6-bromo-3-hydroxy-2-methylhexanoic acid
SMILESCC(C(=O)O)C(O)CCCBr
InChIInChI=1S/C7H13BrO3/c1-5(7(10)11)6(9)3-2-4-8/h5-6,9H,2-4H2,1H3,(H,10,11)
InChIKeyDXLWOEGAXBIOTI-UHFFFAOYSA-N
XLogP1.24
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.08
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2,3-dimethylhexanoic acid
CID 18942136
3,9-dihydroxy-2-methyldecanoic acid
CID 18709867
(2S,3S)-3-hydroxy-2-methyloctadecanoic acid
CID 101438178
(2S,3R)-3-hydroxy-2-methyloct-7-ynoic acid
CID 11789635
(2R,3R)-8,9-difluoro-3-hydroxy-2-methylnonanoic acid
CID 138478690
(2S)-5-chloro-3-hydroxy-2-methylpentanoic acid
CID 87872460
4-hydroxy-2,3-dimethyloctanoic acid
CID 79414235
(2S,3R)-3-hydroxy-2-methyl-7-phenylheptanoic acid
CID 57188911
6-bromo-2-(1-hydroxyethyl)hexanoic acid
CID 87368284
(2R)-8-bromo-2-methyloctanoic acid
CID 163580387
3-hydroxy-2-methylhex-5-enoic acid
CID 174792452
3-hydroxy-2-methyl-6-[methyl(octyl)amino]hexanoic acid;methanol
CID 170620165

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-hydroxy-2-methylhexanoic acid?
The IUPAC name of 6-bromo-3-hydroxy-2-methylhexanoic acid (CID 14637746) is 6-bromo-3-hydroxy-2-methylhexanoic acid.
What is the SMILES notation for 6-bromo-3-hydroxy-2-methylhexanoic acid?
The canonical SMILES for 6-bromo-3-hydroxy-2-methylhexanoic acid is CC(C(=O)O)C(O)CCCBr.
What is the InChIKey of 6-bromo-3-hydroxy-2-methylhexanoic acid?
The InChIKey is DXLWOEGAXBIOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrO3/c1-5(7(10)11)6(9)3-2-4-8/h5-6,9H,2-4H2,1H3,(H,10,11).
What are the key properties of 6-bromo-3-hydroxy-2-methylhexanoic acid?
6-bromo-3-hydroxy-2-methylhexanoic acid has a molecular weight of 225.08 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-hydroxy-2-methylhexanoic acid is sourced from PubChem (CID 14637746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).