5-bromo-4,6-dimethyloxan-2-one

C7H11BrO2 — CID 130020674

IUPAC5-bromo-4,6-dimethyloxan-2-one
SMILESCC1CC(=O)OC(C)C1Br
InChIInChI=1S/C7H11BrO2/c1-4-3-6(9)10-5(2)7(4)8/h4-5,7H,3H2,1-2H3
InChIKeyUKVHZKKTKLNSLK-UHFFFAOYSA-N
MW207.07 g/mol
LogP1.72
Rot. Bonds

About 5-bromo-4,6-dimethyloxan-2-one

5-bromo-4,6-dimethyloxan-2-one (PubChem CID 130020674) has the molecular formula C7H11BrO2 and a molecular weight of 207.07 g/mol. Its IUPAC name is 5-bromo-4,6-dimethyloxan-2-one.

Molecular Properties

Compound Name5-bromo-4,6-dimethyloxan-2-one
PubChem CID130020674
Molecular FormulaC7H11BrO2
Molecular Weight207.07 g/mol
Exact Mass205.99
IUPAC Name5-bromo-4,6-dimethyloxan-2-one
SMILESCC1CC(=O)OC(C)C1Br
InChIInChI=1S/C7H11BrO2/c1-4-3-6(9)10-5(2)7(4)8/h4-5,7H,3H2,1-2H3
InChIKeyUKVHZKKTKLNSLK-UHFFFAOYSA-N
XLogP1.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.07
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-4-amino-5-methyloxolan-2-one
CID 102354103
5-acetyl-4-methyloxolan-2-one
CID 14713998
3,4-dimethyloxolan-2-one;4,5-dimethyloxolan-2-one;ethane;methane
CID 157161037
5-methyl-4-prop-2-enyloxolan-2-one
CID 14489431
(4S,5R)-4-methyl-5-(trifluoromethyl)oxolan-2-one
CID 131863829
5-methyl-4-(silylmethyl)oxolan-2-one
CID 174039472
(4S,5R)-5-(hydroxymethyl)-4-methyloxolan-2-one
CID 10820549
(4S,5R)-4-(hydroxymethyl)-5-methyloxolan-2-one
CID 102211064
4-(2-hydroxypropan-2-yl)-5-methyloxolan-2-one
CID 20652083
(5R,6R)-5-ethenyl-6-methyloxan-2-one
CID 11320973
(4S,5S)-5-(2-hydroxyethyl)-4-methyloxolan-2-one
CID 131131118
5-hydroxy-4-methoxy-6-methyloxan-2-one
CID 18534399

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4,6-dimethyloxan-2-one?
The IUPAC name of 5-bromo-4,6-dimethyloxan-2-one (CID 130020674) is 5-bromo-4,6-dimethyloxan-2-one.
What is the SMILES notation for 5-bromo-4,6-dimethyloxan-2-one?
The canonical SMILES for 5-bromo-4,6-dimethyloxan-2-one is CC1CC(=O)OC(C)C1Br.
What is the InChIKey of 5-bromo-4,6-dimethyloxan-2-one?
The InChIKey is UKVHZKKTKLNSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrO2/c1-4-3-6(9)10-5(2)7(4)8/h4-5,7H,3H2,1-2H3.
What are the key properties of 5-bromo-4,6-dimethyloxan-2-one?
5-bromo-4,6-dimethyloxan-2-one has a molecular weight of 207.07 g/mol, XLogP of 1.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4,6-dimethyloxan-2-one is sourced from PubChem (CID 130020674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).