1,1-dibromo-3,3-dimethoxypropan-2-one

C5H8Br2O3 — CID 87703915

IUPAC1,1-dibromo-3,3-dimethoxypropan-2-one
SMILESCOC(OC)C(=O)C(Br)Br
InChIInChI=1S/C5H8Br2O3/c1-9-5(10-2)3(8)4(6)7/h4-5H,1-2H3
InChIKeyOMRHVVMIJAMTBA-UHFFFAOYSA-N
MW275.92 g/mol
LogP1.29
Rot. Bonds4

About 1,1-dibromo-3,3-dimethoxypropan-2-one

1,1-dibromo-3,3-dimethoxypropan-2-one (PubChem CID 87703915) has the molecular formula C5H8Br2O3 and a molecular weight of 275.92 g/mol. Its IUPAC name is 1,1-dibromo-3,3-dimethoxypropan-2-one.

Molecular Properties

Compound Name1,1-dibromo-3,3-dimethoxypropan-2-one
PubChem CID87703915
Molecular FormulaC5H8Br2O3
Molecular Weight275.92 g/mol
Exact Mass273.88
IUPAC Name1,1-dibromo-3,3-dimethoxypropan-2-one
SMILESCOC(OC)C(=O)C(Br)Br
InChIInChI=1S/C5H8Br2O3/c1-9-5(10-2)3(8)4(6)7/h4-5H,1-2H3
InChIKeyOMRHVVMIJAMTBA-UHFFFAOYSA-N
XLogP1.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.92
LogP ≤ 51.29
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

methyl 5,5-dimethoxy-3-methyl-2,4-dioxopentanoate
CID 115353614
2-bromo-2-methoxyacetic acid
CID 20525444
4-ethyl-1,1-dimethoxyhexan-2-one
CID 82920405
bromo(methoxy)methanol
CID 54225350
1,1-dimethoxybut-3-en-2-one;N-methylmethanamine
CID 87949090
1,1-dimethoxy-3-phenylbutan-2-one
CID 141011761
2,4-dibromo-1,5-dimethoxypentan-3-one
CID 151348061
2-bromopropanoic acid;methoxymethane
CID 159963674
(2R,4S)-2,4-dibromopentan-3-one
CID 7567036
(4S)-4-bromo-4-methoxy-3,3-dimethylbutan-2-one
CID 135368669
(2S,3R)-2-bromo-3-methoxybutanedioic acid
CID 134993226
1,1-dimethoxy-5-methylheptane-2,4-dione
CID 165474571

Frequently Asked Questions

What is the IUPAC name of 1,1-dibromo-3,3-dimethoxypropan-2-one?
The IUPAC name of 1,1-dibromo-3,3-dimethoxypropan-2-one (CID 87703915) is 1,1-dibromo-3,3-dimethoxypropan-2-one.
What is the SMILES notation for 1,1-dibromo-3,3-dimethoxypropan-2-one?
The canonical SMILES for 1,1-dibromo-3,3-dimethoxypropan-2-one is COC(OC)C(=O)C(Br)Br.
What is the InChIKey of 1,1-dibromo-3,3-dimethoxypropan-2-one?
The InChIKey is OMRHVVMIJAMTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8Br2O3/c1-9-5(10-2)3(8)4(6)7/h4-5H,1-2H3.
What are the key properties of 1,1-dibromo-3,3-dimethoxypropan-2-one?
1,1-dibromo-3,3-dimethoxypropan-2-one has a molecular weight of 275.92 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibromo-3,3-dimethoxypropan-2-one is sourced from PubChem (CID 87703915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).