3,3-dibromo-4,4-dimethoxybutan-2-one

C6H10Br2O3 — CID 10708592

IUPAC3,3-dibromo-4,4-dimethoxybutan-2-one
SMILESCOC(OC)C(Br)(Br)C(C)=O
InChIInChI=1S/C6H10Br2O3/c1-4(9)6(7,8)5(10-2)11-3/h5H,1-3H3
InChIKeyBHBDOAGLIMJHBB-UHFFFAOYSA-N
MW289.95 g/mol
LogP1.68
Rot. Bonds4

About 3,3-dibromo-4,4-dimethoxybutan-2-one

3,3-dibromo-4,4-dimethoxybutan-2-one (PubChem CID 10708592) has the molecular formula C6H10Br2O3 and a molecular weight of 289.95 g/mol. Its IUPAC name is 3,3-dibromo-4,4-dimethoxybutan-2-one.

Molecular Properties

Compound Name3,3-dibromo-4,4-dimethoxybutan-2-one
PubChem CID10708592
Molecular FormulaC6H10Br2O3
Molecular Weight289.95 g/mol
Exact Mass287.90
IUPAC Name3,3-dibromo-4,4-dimethoxybutan-2-one
SMILESCOC(OC)C(Br)(Br)C(C)=O
InChIInChI=1S/C6H10Br2O3/c1-4(9)6(7,8)5(10-2)11-3/h5H,1-3H3
InChIKeyBHBDOAGLIMJHBB-UHFFFAOYSA-N
XLogP1.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.95
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-dibromo-1,1-dimethoxyhexan-3-one
CID 10734293
(4S)-4-bromo-4-methoxy-3,3-dimethylbutan-2-one
CID 135368669
3-bromo-3-chloropentane-2,4-dione
CID 122225267
2,2,2-tribromo-1-methoxyethanol
CID 13096273
bromo(trifluoro)methane;propan-2-one
CID 174337129
4-methoxy-3,3-dimethyl-4-phenylbutan-2-one
CID 10420523
3-methoxy-3,4-dimethylpentan-2-one
CID 83225040
5,5-dimethoxypentane-2,3-dione
CID 104539617
3-amino-4-methoxypentan-2-one
CID 58914399
5,5-dimethoxy-3-methylpent-3-en-2-one
CID 154128160
4-(dimethoxymethyl)-4-ethyl-2,2,6,6-tetramethylheptane-3,5-dione
CID 87770622
3,3-dimethoxy-2-methyl-2-(2-methylpropylamino)propanamide
CID 66165549

Frequently Asked Questions

What is the IUPAC name of 3,3-dibromo-4,4-dimethoxybutan-2-one?
The IUPAC name of 3,3-dibromo-4,4-dimethoxybutan-2-one (CID 10708592) is 3,3-dibromo-4,4-dimethoxybutan-2-one.
What is the SMILES notation for 3,3-dibromo-4,4-dimethoxybutan-2-one?
The canonical SMILES for 3,3-dibromo-4,4-dimethoxybutan-2-one is COC(OC)C(Br)(Br)C(C)=O.
What is the InChIKey of 3,3-dibromo-4,4-dimethoxybutan-2-one?
The InChIKey is BHBDOAGLIMJHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10Br2O3/c1-4(9)6(7,8)5(10-2)11-3/h5H,1-3H3.
What are the key properties of 3,3-dibromo-4,4-dimethoxybutan-2-one?
3,3-dibromo-4,4-dimethoxybutan-2-one has a molecular weight of 289.95 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibromo-4,4-dimethoxybutan-2-one is sourced from PubChem (CID 10708592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).