5-bromo-2-methylhexan-3-ol

C7H15BrO — CID 18920896

IUPAC5-bromo-2-methylhexan-3-ol
SMILESCC(Br)CC(O)C(C)C
InChIInChI=1S/C7H15BrO/c1-5(2)7(9)4-6(3)8/h5-7,9H,4H2,1-3H3
InChIKeyXAKCQMRAJIYKQG-UHFFFAOYSA-N
MW195.10 g/mol
LogP2.18
Rot. Bonds3

About 5-bromo-2-methylhexan-3-ol

5-bromo-2-methylhexan-3-ol (PubChem CID 18920896) has the molecular formula C7H15BrO and a molecular weight of 195.10 g/mol. Its IUPAC name is 5-bromo-2-methylhexan-3-ol.

Molecular Properties

Compound Name5-bromo-2-methylhexan-3-ol
PubChem CID18920896
Molecular FormulaC7H15BrO
Molecular Weight195.10 g/mol
Exact Mass194.03
IUPAC Name5-bromo-2-methylhexan-3-ol
SMILESCC(Br)CC(O)C(C)C
InChIInChI=1S/C7H15BrO/c1-5(2)7(9)4-6(3)8/h5-7,9H,4H2,1-3H3
InChIKeyXAKCQMRAJIYKQG-UHFFFAOYSA-N
XLogP2.18
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.10
LogP ≤ 52.18
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 5-bromo-2-methylhexan-3-ol?
The IUPAC name of 5-bromo-2-methylhexan-3-ol (CID 18920896) is 5-bromo-2-methylhexan-3-ol.
What is the SMILES notation for 5-bromo-2-methylhexan-3-ol?
The canonical SMILES for 5-bromo-2-methylhexan-3-ol is CC(Br)CC(O)C(C)C.
What is the InChIKey of 5-bromo-2-methylhexan-3-ol?
The InChIKey is XAKCQMRAJIYKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15BrO/c1-5(2)7(9)4-6(3)8/h5-7,9H,4H2,1-3H3.
What are the key properties of 5-bromo-2-methylhexan-3-ol?
5-bromo-2-methylhexan-3-ol has a molecular weight of 195.10 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methylhexan-3-ol is sourced from PubChem (CID 18920896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).