sodium 3,4-dihydroxy-4-oxobutanoate

C4H5NaO5 — CID 23678821

IUPACsodium 3,4-dihydroxy-4-oxobutanoate
SMILESO=C([O-])CC(O)C(=O)O.[Na+]
InChIInChI=1S/C4H6O5.Na/c5-2(4(8)9)1-3(6)7;/h2,5H,1H2,(H,6,7)(H,8,9);/q;+1/p-1
InChIKeyDOJOZCIMYABYPO-UHFFFAOYSA-M
MW156.07 g/mol
LogP-5.42
Rot. Bonds3

About sodium 3,4-dihydroxy-4-oxobutanoate

sodium 3,4-dihydroxy-4-oxobutanoate (PubChem CID 23678821) has the molecular formula C4H5NaO5 and a molecular weight of 156.07 g/mol. Its IUPAC name is sodium 3,4-dihydroxy-4-oxobutanoate.

Molecular Properties

Compound Namesodium 3,4-dihydroxy-4-oxobutanoate
PubChem CID23678821
Molecular FormulaC4H5NaO5
Molecular Weight156.07 g/mol
Exact Mass156.00
IUPAC Namesodium 3,4-dihydroxy-4-oxobutanoate
SMILESO=C([O-])CC(O)C(=O)O.[Na+]
InChIInChI=1S/C4H6O5.Na/c5-2(4(8)9)1-3(6)7;/h2,5H,1H2,(H,6,7)(H,8,9);/q;+1/p-1
InChIKeyDOJOZCIMYABYPO-UHFFFAOYSA-M
XLogP-5.42
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.07
LogP ≤ 5-5.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 3,4-dihydroxy-4-oxobutanoate?
The IUPAC name of sodium 3,4-dihydroxy-4-oxobutanoate (CID 23678821) is sodium 3,4-dihydroxy-4-oxobutanoate.
What is the SMILES notation for sodium 3,4-dihydroxy-4-oxobutanoate?
The canonical SMILES for sodium 3,4-dihydroxy-4-oxobutanoate is O=C([O-])CC(O)C(=O)O.[Na+].
What is the InChIKey of sodium 3,4-dihydroxy-4-oxobutanoate?
The InChIKey is DOJOZCIMYABYPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6O5.Na/c5-2(4(8)9)1-3(6)7;/h2,5H,1H2,(H,6,7)(H,8,9);/q;+1/p-1.
What are the key properties of sodium 3,4-dihydroxy-4-oxobutanoate?
sodium 3,4-dihydroxy-4-oxobutanoate has a molecular weight of 156.07 g/mol, XLogP of -5.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,4-dihydroxy-4-oxobutanoate is sourced from PubChem (CID 23678821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).