2-(2-boronooxy-2-oxoethyl)-2-hydroxybutanedioic acid

C6H9BO9 — CID 87318020

IUPAC2-(2-boronooxy-2-oxoethyl)-2-hydroxybutanedioic acid
SMILESO=C(O)CC(O)(CC(=O)OB(O)O)C(=O)O
InChIInChI=1S/C6H9BO9/c8-3(9)1-6(13,5(11)12)2-4(10)16-7(14)15/h13-15H,1-2H2,(H,8,9)(H,11,12)
InChIKeyYFDNBCSATKVKLT-UHFFFAOYSA-N
MW235.94 g/mol
LogP-2.82
Rot. Bonds6

About 2-(2-boronooxy-2-oxoethyl)-2-hydroxybutanedioic acid

2-(2-boronooxy-2-oxoethyl)-2-hydroxybutanedioic acid (PubChem CID 87318020) has the molecular formula C6H9BO9 and a molecular weight of 235.94 g/mol. Its IUPAC name is 2-(2-boronooxy-2-oxoethyl)-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-(2-boronooxy-2-oxoethyl)-2-hydroxybutanedioic acid
PubChem CID87318020
Molecular FormulaC6H9BO9
Molecular Weight235.94 g/mol
Exact Mass236.03
IUPAC Name2-(2-boronooxy-2-oxoethyl)-2-hydroxybutanedioic acid
SMILESO=C(O)CC(O)(CC(=O)OB(O)O)C(=O)O
InChIInChI=1S/C6H9BO9/c8-3(9)1-6(13,5(11)12)2-4(10)16-7(14)15/h13-15H,1-2H2,(H,8,9)(H,11,12)
InChIKeyYFDNBCSATKVKLT-UHFFFAOYSA-N
XLogP-2.82
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.94
LogP ≤ 5-2.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate
CID 87357727
disodium;2-[2-[[[[(3,4-dicarboxy-3-hydroxybutanoyl)oxy-hydroxyboranyl]oxy-hydroxyboranyl]oxycarbonyloxy-hydroxyboranyl]oxy-hydroxyboranyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride
CID 173126001
2-(2-hydroperoxy-2-oxoethyl)-2-hydroxybutanedioic acid;lanthanum
CID 87975586
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 172729585
2-hydroxypropane-1,2,3-tricarboxylic acid;manganese
CID 90472972
2-hydroxypropane-1,2,3-tricarboxylic acid;tungsten
CID 89401463
silver 2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11587493
hydrogen peroxide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 158473512
CID 173004565
CID 173004565
CID 24997986
CID 24997986
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);iron
CID 163216326
2-hydroxypropane-1,2,3-tricarboxylic acid;molybdenum
CID 56836802

Frequently Asked Questions

What is the IUPAC name of 2-(2-boronooxy-2-oxoethyl)-2-hydroxybutanedioic acid?
The IUPAC name of 2-(2-boronooxy-2-oxoethyl)-2-hydroxybutanedioic acid (CID 87318020) is 2-(2-boronooxy-2-oxoethyl)-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-(2-boronooxy-2-oxoethyl)-2-hydroxybutanedioic acid?
The canonical SMILES for 2-(2-boronooxy-2-oxoethyl)-2-hydroxybutanedioic acid is O=C(O)CC(O)(CC(=O)OB(O)O)C(=O)O.
What is the InChIKey of 2-(2-boronooxy-2-oxoethyl)-2-hydroxybutanedioic acid?
The InChIKey is YFDNBCSATKVKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BO9/c8-3(9)1-6(13,5(11)12)2-4(10)16-7(14)15/h13-15H,1-2H2,(H,8,9)(H,11,12).
What are the key properties of 2-(2-boronooxy-2-oxoethyl)-2-hydroxybutanedioic acid?
2-(2-boronooxy-2-oxoethyl)-2-hydroxybutanedioic acid has a molecular weight of 235.94 g/mol, XLogP of -2.82, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-boronooxy-2-oxoethyl)-2-hydroxybutanedioic acid is sourced from PubChem (CID 87318020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).