3,4-dibromo-3-formyloxybutanoic acid

C5H6Br2O4 — CID 89402854

IUPAC3,4-dibromo-3-formyloxybutanoic acid
SMILESO=COC(Br)(CBr)CC(=O)O
InChIInChI=1S/C5H6Br2O4/c6-2-5(7,11-3-8)1-4(9)10/h3H,1-2H2,(H,9,10)
InChIKeyOBGWDTPACGONQF-UHFFFAOYSA-N
MW289.91 g/mol
LogP1.12
Rot. Bonds5

About 3,4-dibromo-3-formyloxybutanoic acid

3,4-dibromo-3-formyloxybutanoic acid (PubChem CID 89402854) has the molecular formula C5H6Br2O4 and a molecular weight of 289.91 g/mol. Its IUPAC name is 3,4-dibromo-3-formyloxybutanoic acid.

Molecular Properties

Compound Name3,4-dibromo-3-formyloxybutanoic acid
PubChem CID89402854
Molecular FormulaC5H6Br2O4
Molecular Weight289.91 g/mol
Exact Mass287.86
IUPAC Name3,4-dibromo-3-formyloxybutanoic acid
SMILESO=COC(Br)(CBr)CC(=O)O
InChIInChI=1S/C5H6Br2O4/c6-2-5(7,11-3-8)1-4(9)10/h3H,1-2H2,(H,9,10)
InChIKeyOBGWDTPACGONQF-UHFFFAOYSA-N
XLogP1.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.91
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-formyloxy-3-hydroxypentanedioic acid
CID 58104781
3-formyloxy-2,3-dihydroxypentanedioic acid
CID 134309574
[(E)-1,2,4-tribromo-3-methylpent-3-en-2-yl] formate
CID 142103804
3-carboxyoxy-3-hydroxypentanedioic acid
CID 87061582
2-[2-(carboxymethoxy)ethenoxy]acetic acid
CID 91328035
methyl 3-formyloxy-3-methylbutanoate
CID 22368434
2-oxaldehydoyloxypropane-1,2,3-tricarboxylic acid
CID 54454570
5-bromo-3,3,4,4,5,5-hexafluoropentanoic acid
CID 57367966
3,3,5,5-tetrafluorohexanoic acid
CID 121308526
(2S)-2-aminopropanoic acid;tert-butyl formate;ethane
CID 143475350
benzene;3-hydroxy-3-methylbutanoic acid
CID 67584950
2-bromoacetic acid;phosphane
CID 158895914

Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-3-formyloxybutanoic acid?
The IUPAC name of 3,4-dibromo-3-formyloxybutanoic acid (CID 89402854) is 3,4-dibromo-3-formyloxybutanoic acid.
What is the SMILES notation for 3,4-dibromo-3-formyloxybutanoic acid?
The canonical SMILES for 3,4-dibromo-3-formyloxybutanoic acid is O=COC(Br)(CBr)CC(=O)O.
What is the InChIKey of 3,4-dibromo-3-formyloxybutanoic acid?
The InChIKey is OBGWDTPACGONQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6Br2O4/c6-2-5(7,11-3-8)1-4(9)10/h3H,1-2H2,(H,9,10).
What are the key properties of 3,4-dibromo-3-formyloxybutanoic acid?
3,4-dibromo-3-formyloxybutanoic acid has a molecular weight of 289.91 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-3-formyloxybutanoic acid is sourced from PubChem (CID 89402854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).