6-bromo-2,3-dimethylhexanoic acid

C8H15BrO2 — CID 18942136

IUPAC6-bromo-2,3-dimethylhexanoic acid
SMILESCC(CCCBr)C(C)C(=O)O
InChIInChI=1S/C8H15BrO2/c1-6(4-3-5-9)7(2)8(10)11/h6-7H,3-5H2,1-2H3,(H,10,11)
InChIKeyOAKNXOWEWRDGJF-UHFFFAOYSA-N
MW223.11 g/mol
LogP2.52
Rot. Bonds5

About 6-bromo-2,3-dimethylhexanoic acid

6-bromo-2,3-dimethylhexanoic acid (PubChem CID 18942136) has the molecular formula C8H15BrO2 and a molecular weight of 223.11 g/mol. Its IUPAC name is 6-bromo-2,3-dimethylhexanoic acid.

Molecular Properties

Compound Name6-bromo-2,3-dimethylhexanoic acid
PubChem CID18942136
Molecular FormulaC8H15BrO2
Molecular Weight223.11 g/mol
Exact Mass222.03
IUPAC Name6-bromo-2,3-dimethylhexanoic acid
SMILESCC(CCCBr)C(C)C(=O)O
InChIInChI=1S/C8H15BrO2/c1-6(4-3-5-9)7(2)8(10)11/h6-7H,3-5H2,1-2H3,(H,10,11)
InChIKeyOAKNXOWEWRDGJF-UHFFFAOYSA-N
XLogP2.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.11
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3,14,15-tetramethylhexadecanedioic acid
CID 101494126
6-bromo-3-hydroxy-2-methylhexanoic acid
CID 14637746
2,3,4-trimethyldecanoic acid
CID 150709082
2,3,6,6-tetramethylheptanoic acid
CID 81009492
(2R)-8-bromo-2-methyloctanoic acid
CID 163580387
2,3-dimethyl-6-phenoxyhexanoic acid
CID 81008154
6-bromo-2-(1-hydroxyethyl)hexanoic acid
CID 87368284
2,3-dimethyl-6-(oxolan-2-yl)hexanoic acid
CID 81007927
(6E,10E)-2,3-dimethyldodeca-6,10-dienoic acid
CID 87710924
(2R,3R,4S)-3-hydroxy-2,4-dimethyldecanoic acid
CID 135016059
5-bromo-2-(2-trimethylsilylethyl)pentanoic acid
CID 90845245
2-acetyl-10-bromodecanoic acid
CID 154118814

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,3-dimethylhexanoic acid?
The IUPAC name of 6-bromo-2,3-dimethylhexanoic acid (CID 18942136) is 6-bromo-2,3-dimethylhexanoic acid.
What is the SMILES notation for 6-bromo-2,3-dimethylhexanoic acid?
The canonical SMILES for 6-bromo-2,3-dimethylhexanoic acid is CC(CCCBr)C(C)C(=O)O.
What is the InChIKey of 6-bromo-2,3-dimethylhexanoic acid?
The InChIKey is OAKNXOWEWRDGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrO2/c1-6(4-3-5-9)7(2)8(10)11/h6-7H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 6-bromo-2,3-dimethylhexanoic acid?
6-bromo-2,3-dimethylhexanoic acid has a molecular weight of 223.11 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,3-dimethylhexanoic acid is sourced from PubChem (CID 18942136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).