3-(bromomethoxy)-4-methylhexane-2,5-dione

C8H13BrO3 — CID 20681290

IUPAC3-(bromomethoxy)-4-methylhexane-2,5-dione
SMILESCC(=O)C(C)C(OCBr)C(C)=O
InChIInChI=1S/C8H13BrO3/c1-5(6(2)10)8(7(3)11)12-4-9/h5,8H,4H2,1-3H3
InChIKeyZJBABSAHEWEJCO-UHFFFAOYSA-N
MW237.09 g/mol
LogP1.54
Rot. Bonds5

About 3-(bromomethoxy)-4-methylhexane-2,5-dione

3-(bromomethoxy)-4-methylhexane-2,5-dione (PubChem CID 20681290) has the molecular formula C8H13BrO3 and a molecular weight of 237.09 g/mol. Its IUPAC name is 3-(bromomethoxy)-4-methylhexane-2,5-dione.

Molecular Properties

Compound Name3-(bromomethoxy)-4-methylhexane-2,5-dione
PubChem CID20681290
Molecular FormulaC8H13BrO3
Molecular Weight237.09 g/mol
Exact Mass236.00
IUPAC Name3-(bromomethoxy)-4-methylhexane-2,5-dione
SMILESCC(=O)C(C)C(OCBr)C(C)=O
InChIInChI=1S/C8H13BrO3/c1-5(6(2)10)8(7(3)11)12-4-9/h5,8H,4H2,1-3H3
InChIKeyZJBABSAHEWEJCO-UHFFFAOYSA-N
XLogP1.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.09
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3,6-dimethylheptane-2,5-dione
CID 58201906
3-methoxy-4,6-dimethylheptan-2-one
CID 87291252
3,4,5-trimethylheptan-2-one
CID 71402381
3,4-dimethylpentan-2-one;sulfane
CID 158809949
methyl (3R,4S)-3,4-dimethyl-5-oxohexanoate
CID 170849534
(3R)-3-fluorobutan-2-one
CID 638120
2,3-dimethyl-4-oxopentanoic acid
CID 15560603
ethyl (2S,3S)-2-hydroxy-3-methyl-4-oxopentanoate
CID 124636599
3-ethoxy-4-(2-hydroxypropoxy)pentan-2-one
CID 89154446
[(2S)-1-bromopropan-2-yl] acetate
CID 13129281
3,4-dimethyl-5-oxohexanoic acid
CID 13348293
propan-2-yl 2,3-dimethyl-4-oxopentanoate
CID 142729919

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethoxy)-4-methylhexane-2,5-dione?
The IUPAC name of 3-(bromomethoxy)-4-methylhexane-2,5-dione (CID 20681290) is 3-(bromomethoxy)-4-methylhexane-2,5-dione.
What is the SMILES notation for 3-(bromomethoxy)-4-methylhexane-2,5-dione?
The canonical SMILES for 3-(bromomethoxy)-4-methylhexane-2,5-dione is CC(=O)C(C)C(OCBr)C(C)=O.
What is the InChIKey of 3-(bromomethoxy)-4-methylhexane-2,5-dione?
The InChIKey is ZJBABSAHEWEJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO3/c1-5(6(2)10)8(7(3)11)12-4-9/h5,8H,4H2,1-3H3.
What are the key properties of 3-(bromomethoxy)-4-methylhexane-2,5-dione?
3-(bromomethoxy)-4-methylhexane-2,5-dione has a molecular weight of 237.09 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethoxy)-4-methylhexane-2,5-dione is sourced from PubChem (CID 20681290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).