(3,4-dibromo-2-oxobutyl) acetate

C6H8Br2O3 — CID 119097688

IUPAC(3,4-dibromo-2-oxobutyl) acetate
SMILESCC(=O)OCC(=O)C(Br)CBr
InChIInChI=1S/C6H8Br2O3/c1-4(9)11-3-6(10)5(8)2-7/h5H,2-3H2,1H3
InChIKeySCKDAVKBXYIXOU-UHFFFAOYSA-N
MW287.94 g/mol
LogP1.28
Rot. Bonds4

About (3,4-dibromo-2-oxobutyl) acetate

(3,4-dibromo-2-oxobutyl) acetate (PubChem CID 119097688) has the molecular formula C6H8Br2O3 and a molecular weight of 287.94 g/mol. Its IUPAC name is (3,4-dibromo-2-oxobutyl) acetate.

Molecular Properties

Compound Name(3,4-dibromo-2-oxobutyl) acetate
PubChem CID119097688
Molecular FormulaC6H8Br2O3
Molecular Weight287.94 g/mol
Exact Mass285.88
IUPAC Name(3,4-dibromo-2-oxobutyl) acetate
SMILESCC(=O)OCC(=O)C(Br)CBr
InChIInChI=1S/C6H8Br2O3/c1-4(9)11-3-6(10)5(8)2-7/h5H,2-3H2,1H3
InChIKeySCKDAVKBXYIXOU-UHFFFAOYSA-N
XLogP1.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.94
LogP ≤ 51.28
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

1,2-dibromopentan-3-one
CID 15193415
4,5-dibromopentyl acetate
CID 57456804
[3-bromo-2-(bromomethyl)propyl] acetate
CID 14664196
(2-bromo-3-oxobutyl) acetate
CID 71378394
(4-acetyloxy-2,3-dioxobutyl) acetate
CID 10679601
2-oxopropyl acetate;bis(vanadium)
CID 175077929
methanol;2-oxopropyl acetate
CID 174729097
propanoyl 2,3-dibromopropanoate
CID 88675579
propyl 2,3-dibromopropanoate
CID 522726
methyl (2R,3R)-2,3,5-triacetyloxy-4-oxopentanoate
CID 59899531
bis(2-acetyloxyacetic acid);palladium
CID 156697217
ethyl acetate;λ2-plumbane
CID 173068495

Frequently Asked Questions

What is the IUPAC name of (3,4-dibromo-2-oxobutyl) acetate?
The IUPAC name of (3,4-dibromo-2-oxobutyl) acetate (CID 119097688) is (3,4-dibromo-2-oxobutyl) acetate.
What is the SMILES notation for (3,4-dibromo-2-oxobutyl) acetate?
The canonical SMILES for (3,4-dibromo-2-oxobutyl) acetate is CC(=O)OCC(=O)C(Br)CBr.
What is the InChIKey of (3,4-dibromo-2-oxobutyl) acetate?
The InChIKey is SCKDAVKBXYIXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Br2O3/c1-4(9)11-3-6(10)5(8)2-7/h5H,2-3H2,1H3.
What are the key properties of (3,4-dibromo-2-oxobutyl) acetate?
(3,4-dibromo-2-oxobutyl) acetate has a molecular weight of 287.94 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dibromo-2-oxobutyl) acetate is sourced from PubChem (CID 119097688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).