2,3-dihydroxybutanedioate

C8H8O12-4 — CID 19608871

IUPAC2,3-dihydroxybutanedioate
SMILESO=C([O-])C(O)C(O)C(=O)[O-].O=C([O-])C(O)C(O)C(=O)[O-]
InChIInChI=1S/2C4H6O6/c2*5-1(3(7)8)2(6)4(9)10/h2*1-2,5-6H,(H,7,8)(H,9,10)/p-4
InChIKeySXFBQAMLJMDXOD-UHFFFAOYSA-J
MW296.14 g/mol
LogP-9.58
Rot. Bonds6

About 2,3-dihydroxybutanedioate

2,3-dihydroxybutanedioate (PubChem CID 19608871) has the molecular formula C8H8O12-4 and a molecular weight of 296.14 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioate.

Molecular Properties

Compound Name2,3-dihydroxybutanedioate
PubChem CID19608871
Molecular FormulaC8H8O12-4
Molecular Weight296.14 g/mol
Exact Mass296.00
IUPAC Name2,3-dihydroxybutanedioate
SMILESO=C([O-])C(O)C(O)C(=O)[O-].O=C([O-])C(O)C(O)C(=O)[O-]
InChIInChI=1S/2C4H6O6/c2*5-1(3(7)8)2(6)4(9)10/h2*1-2,5-6H,(H,7,8)(H,9,10)/p-4
InChIKeySXFBQAMLJMDXOD-UHFFFAOYSA-J
XLogP-9.58
TPSA241.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.14
LogP ≤ 5-9.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

dipotassium;(2R,3S)-2,3-dihydroxybutanedioate
CID 6452017
dibismuth;tris((2R,3R)-2,3-dihydroxybutanedioate)
CID 3080629
2,3-dihydroxybutanedioate;manganese(2+)
CID 22027285
dibismuth;tris(2,3-dihydroxybutanedioate);hexahydrate
CID 173203823
copper;2,3-dihydroxybutanedioate;tetrahydrate
CID 159915205
azanium;2,3-dihydroxybutanedioate;iron(3+)
CID 22027283
calcium;carbonic acid;2,3-dihydroxybutanedioate
CID 158616443
magnesium;disodium;2,3-dihydroxybutanedioate;(2R,3R)-2,3-dihydroxybutanedioate
CID 6452716
dicalcium;bis(2,3-dihydroxybutanedioate);tetrahydrate
CID 159194146
sodium;2,3-dihydroxybutanedioate;nickel(2+)
CID 159221608
azanium;cerium(3+);2,3-dihydroxybutanedioate;(2R,3R)-2,3-dihydroxybutanedioate
CID 90475534
calcium;2,3-dihydroxybutanedioate;hydrate
CID 161409159

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioate?
The IUPAC name of 2,3-dihydroxybutanedioate (CID 19608871) is 2,3-dihydroxybutanedioate.
What is the SMILES notation for 2,3-dihydroxybutanedioate?
The canonical SMILES for 2,3-dihydroxybutanedioate is O=C([O-])C(O)C(O)C(=O)[O-].O=C([O-])C(O)C(O)C(=O)[O-].
What is the InChIKey of 2,3-dihydroxybutanedioate?
The InChIKey is SXFBQAMLJMDXOD-UHFFFAOYSA-J. The full InChI is InChI=1S/2C4H6O6/c2*5-1(3(7)8)2(6)4(9)10/h2*1-2,5-6H,(H,7,8)(H,9,10)/p-4.
What are the key properties of 2,3-dihydroxybutanedioate?
2,3-dihydroxybutanedioate has a molecular weight of 296.14 g/mol, XLogP of -9.58, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioate is sourced from PubChem (CID 19608871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).