6-bromo-5-methoxy-5-methylhexan-2-one

C8H15BrO2 — CID 10561030

IUPAC6-bromo-5-methoxy-5-methylhexan-2-one
SMILESCOC(C)(CBr)CCC(C)=O
InChIInChI=1S/C8H15BrO2/c1-7(10)4-5-8(2,6-9)11-3/h4-6H2,1-3H3
InChIKeyXYMQFODEFQGXSW-UHFFFAOYSA-N
MW223.11 g/mol
LogP2.16
Rot. Bonds5

About 6-bromo-5-methoxy-5-methylhexan-2-one

6-bromo-5-methoxy-5-methylhexan-2-one (PubChem CID 10561030) has the molecular formula C8H15BrO2 and a molecular weight of 223.11 g/mol. Its IUPAC name is 6-bromo-5-methoxy-5-methylhexan-2-one.

Molecular Properties

Compound Name6-bromo-5-methoxy-5-methylhexan-2-one
PubChem CID10561030
Molecular FormulaC8H15BrO2
Molecular Weight223.11 g/mol
Exact Mass222.03
IUPAC Name6-bromo-5-methoxy-5-methylhexan-2-one
SMILESCOC(C)(CBr)CCC(C)=O
InChIInChI=1S/C8H15BrO2/c1-7(10)4-5-8(2,6-9)11-3/h4-6H2,1-3H3
InChIKeyXYMQFODEFQGXSW-UHFFFAOYSA-N
XLogP2.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.11
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 6-bromo-5-methoxy-5-methylhexan-2-one?
The IUPAC name of 6-bromo-5-methoxy-5-methylhexan-2-one (CID 10561030) is 6-bromo-5-methoxy-5-methylhexan-2-one.
What is the SMILES notation for 6-bromo-5-methoxy-5-methylhexan-2-one?
The canonical SMILES for 6-bromo-5-methoxy-5-methylhexan-2-one is COC(C)(CBr)CCC(C)=O.
What is the InChIKey of 6-bromo-5-methoxy-5-methylhexan-2-one?
The InChIKey is XYMQFODEFQGXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrO2/c1-7(10)4-5-8(2,6-9)11-3/h4-6H2,1-3H3.
What are the key properties of 6-bromo-5-methoxy-5-methylhexan-2-one?
6-bromo-5-methoxy-5-methylhexan-2-one has a molecular weight of 223.11 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-methoxy-5-methylhexan-2-one is sourced from PubChem (CID 10561030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).