3-bromo-4-methylhexanoic acid

C7H13BrO2 — CID 22471951

IUPAC3-bromo-4-methylhexanoic acid
SMILESCCC(C)C(Br)CC(=O)O
InChIInChI=1S/C7H13BrO2/c1-3-5(2)6(8)4-7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)
InChIKeyIEKXMRQGRSHKBY-UHFFFAOYSA-N
MW209.08 g/mol
LogP2.27
Rot. Bonds4

About 3-bromo-4-methylhexanoic acid

3-bromo-4-methylhexanoic acid (PubChem CID 22471951) has the molecular formula C7H13BrO2 and a molecular weight of 209.08 g/mol. Its IUPAC name is 3-bromo-4-methylhexanoic acid.

Molecular Properties

Compound Name3-bromo-4-methylhexanoic acid
PubChem CID22471951
Molecular FormulaC7H13BrO2
Molecular Weight209.08 g/mol
Exact Mass208.01
IUPAC Name3-bromo-4-methylhexanoic acid
SMILESCCC(C)C(Br)CC(=O)O
InChIInChI=1S/C7H13BrO2/c1-3-5(2)6(8)4-7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)
InChIKeyIEKXMRQGRSHKBY-UHFFFAOYSA-N
XLogP2.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.08
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methylhexanoic acid?
The IUPAC name of 3-bromo-4-methylhexanoic acid (CID 22471951) is 3-bromo-4-methylhexanoic acid.
What is the SMILES notation for 3-bromo-4-methylhexanoic acid?
The canonical SMILES for 3-bromo-4-methylhexanoic acid is CCC(C)C(Br)CC(=O)O.
What is the InChIKey of 3-bromo-4-methylhexanoic acid?
The InChIKey is IEKXMRQGRSHKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrO2/c1-3-5(2)6(8)4-7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 3-bromo-4-methylhexanoic acid?
3-bromo-4-methylhexanoic acid has a molecular weight of 209.08 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methylhexanoic acid is sourced from PubChem (CID 22471951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).