(2S)-2,4-dihydroxy-3-oxobutanal

C4H6O4 — CID 46204401

IUPAC(2S)-2,4-dihydroxy-3-oxobutanal
SMILESO=C[C@H](O)C(=O)CO
InChIInChI=1S/C4H6O4/c5-1-3(7)4(8)2-6/h1,3,6-7H,2H2/t3-/m0/s1
InChIKeyRAPYKXPBVBNJGC-VKHMYHEASA-N
MW118.09 g/mol
LogP-1.89
Rot. Bonds3

About (2S)-2,4-dihydroxy-3-oxobutanal

(2S)-2,4-dihydroxy-3-oxobutanal (PubChem CID 46204401) has the molecular formula C4H6O4 and a molecular weight of 118.09 g/mol. Its IUPAC name is (2S)-2,4-dihydroxy-3-oxobutanal.

Molecular Properties

Compound Name(2S)-2,4-dihydroxy-3-oxobutanal
PubChem CID46204401
Molecular FormulaC4H6O4
Molecular Weight118.09 g/mol
Exact Mass118.03
IUPAC Name(2S)-2,4-dihydroxy-3-oxobutanal
SMILESO=C[C@H](O)C(=O)CO
InChIInChI=1S/C4H6O4/c5-1-3(7)4(8)2-6/h1,3,6-7H,2H2/t3-/m0/s1
InChIKeyRAPYKXPBVBNJGC-VKHMYHEASA-N
XLogP-1.89
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.09
LogP ≤ 5-1.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(3R)-3-hydroxy-2,4-dioxobutyl] dihydrogen phosphate
CID 56927755
(3S)-3,4,6-trihydroxy-2-nitroso-5-oxohexanal
CID 89288949
bis(2,3,4,5,6-pentahydroxyhexanal);1,3,4,5,6-pentahydroxyhexan-2-one
CID 174367583
(2S,3S,4R)-2,3,4,5-tetrahydroxypentanal;(3S,4R)-1,3,4,5-tetrahydroxypentan-2-one
CID 87502838
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87376223
bis(pentane-1,2,3,4,5-pentol);2,3,4,5-tetrahydroxypentanal;bis(1,3,4,5-tetrahydroxypentan-2-one)
CID 161079373
(3R,4R)-1,3,4,5-tetrahydroxy(113C)pentan-2-one
CID 90469716
(3S,4R)-1,3,4,5-tetrahydroxy(113C)pentan-2-one
CID 118855885
(3R,4S)-1,3,4-trihydroxypentan-2-one
CID 101111958
1,4-dihydroxy-3-methylpentan-2-one
CID 13081578
(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(2S,3S,4S)-2,3,4,5-tetrahydroxypentanal;(2S,3S,4R)-2,3,4,5-tetrahydroxypentanal;(3S,4R)-1,3,4,5-tetrahydroxypentan-2-one
CID 173288953
(3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 159740695

Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-dihydroxy-3-oxobutanal?
The IUPAC name of (2S)-2,4-dihydroxy-3-oxobutanal (CID 46204401) is (2S)-2,4-dihydroxy-3-oxobutanal.
What is the SMILES notation for (2S)-2,4-dihydroxy-3-oxobutanal?
The canonical SMILES for (2S)-2,4-dihydroxy-3-oxobutanal is O=C[C@H](O)C(=O)CO.
What is the InChIKey of (2S)-2,4-dihydroxy-3-oxobutanal?
The InChIKey is RAPYKXPBVBNJGC-VKHMYHEASA-N. The full InChI is InChI=1S/C4H6O4/c5-1-3(7)4(8)2-6/h1,3,6-7H,2H2/t3-/m0/s1.
What are the key properties of (2S)-2,4-dihydroxy-3-oxobutanal?
(2S)-2,4-dihydroxy-3-oxobutanal has a molecular weight of 118.09 g/mol, XLogP of -1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-dihydroxy-3-oxobutanal is sourced from PubChem (CID 46204401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).