5-bromo-2,2,3,3-tetrahydroxypentanoic acid

C5H9BrO6 — CID 123306357

IUPAC5-bromo-2,2,3,3-tetrahydroxypentanoic acid
SMILESO=C(O)C(O)(O)C(O)(O)CCBr
InChIInChI=1S/C5H9BrO6/c6-2-1-4(9,10)5(11,12)3(7)8/h9-12H,1-2H2,(H,7,8)
InChIKeyPYUOUSQLQMELTR-UHFFFAOYSA-N
MW245.02 g/mol
LogP-1.78
Rot. Bonds4

About 5-bromo-2,2,3,3-tetrahydroxypentanoic acid

5-bromo-2,2,3,3-tetrahydroxypentanoic acid (PubChem CID 123306357) has the molecular formula C5H9BrO6 and a molecular weight of 245.02 g/mol. Its IUPAC name is 5-bromo-2,2,3,3-tetrahydroxypentanoic acid.

Molecular Properties

Compound Name5-bromo-2,2,3,3-tetrahydroxypentanoic acid
PubChem CID123306357
Molecular FormulaC5H9BrO6
Molecular Weight245.02 g/mol
Exact Mass243.96
IUPAC Name5-bromo-2,2,3,3-tetrahydroxypentanoic acid
SMILESO=C(O)C(O)(O)C(O)(O)CCBr
InChIInChI=1S/C5H9BrO6/c6-2-1-4(9,10)5(11,12)3(7)8/h9-12H,1-2H2,(H,7,8)
InChIKeyPYUOUSQLQMELTR-UHFFFAOYSA-N
XLogP-1.78
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.02
LogP ≤ 5-1.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-bis(2-bromoethyl)-3-methylidenebutanedioic acid
CID 175446474
2,2,3,3,4,4,5,5,6-nonahydroxyhexanoic acid
CID 169206916
2-bromo-2-hydroxypropanoic acid
CID 88707429
6-hydroxyhexanoic acid;propan-1-amine;2,2,3,3-tetrahydroxyhexanoic acid
CID 166709227
(3R)-2,2,3,5-tetrahydroxy-3-methylpentanoic acid
CID 151869449
3,3,3-trichloro-2,2-dihydroxypropanoic acid
CID 2723815
4-(4-bromo-2-methylbutan-2-yl)benzoic acid
CID 54011143
4-bromo-2-methyl-2-(oxiran-2-yl)butanoic acid
CID 87635423
2,2,3,3-tetrahydroxy-4-oxopentanedioic acid
CID 172774596
6-bromo-2,2-diethylhexanoic acid
CID 141203057
2-hydroxypropane-1,2,3-tricarboxylic acid;molybdenum
CID 56836802
1-bromopentane-3,3-diol
CID 141205989

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,2,3,3-tetrahydroxypentanoic acid?
The IUPAC name of 5-bromo-2,2,3,3-tetrahydroxypentanoic acid (CID 123306357) is 5-bromo-2,2,3,3-tetrahydroxypentanoic acid.
What is the SMILES notation for 5-bromo-2,2,3,3-tetrahydroxypentanoic acid?
The canonical SMILES for 5-bromo-2,2,3,3-tetrahydroxypentanoic acid is O=C(O)C(O)(O)C(O)(O)CCBr.
What is the InChIKey of 5-bromo-2,2,3,3-tetrahydroxypentanoic acid?
The InChIKey is PYUOUSQLQMELTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BrO6/c6-2-1-4(9,10)5(11,12)3(7)8/h9-12H,1-2H2,(H,7,8).
What are the key properties of 5-bromo-2,2,3,3-tetrahydroxypentanoic acid?
5-bromo-2,2,3,3-tetrahydroxypentanoic acid has a molecular weight of 245.02 g/mol, XLogP of -1.78, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,2,3,3-tetrahydroxypentanoic acid is sourced from PubChem (CID 123306357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).