(2S)-2-hydroxy-3-oxobutanoic acid

C4H6O4 — CID 45085131

IUPAC(2S)-2-hydroxy-3-oxobutanoic acid
SMILESCC(=O)[C@H](O)C(=O)O
InChIInChI=1S/C4H6O4/c1-2(5)3(6)4(7)8/h3,6H,1H3,(H,7,8)/t3-/m0/s1
InChIKeyKWFCSMSCNOVLBA-VKHMYHEASA-N
MW118.09 g/mol
LogP-0.98
Rot. Bonds2

About (2S)-2-hydroxy-3-oxobutanoic acid

(2S)-2-hydroxy-3-oxobutanoic acid (PubChem CID 45085131) has the molecular formula C4H6O4 and a molecular weight of 118.09 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-oxobutanoic acid
PubChem CID45085131
Molecular FormulaC4H6O4
Molecular Weight118.09 g/mol
Exact Mass118.03
IUPAC Name(2S)-2-hydroxy-3-oxobutanoic acid
SMILESCC(=O)[C@H](O)C(=O)O
InChIInChI=1S/C4H6O4/c1-2(5)3(6)4(7)8/h3,6H,1H3,(H,7,8)/t3-/m0/s1
InChIKeyKWFCSMSCNOVLBA-VKHMYHEASA-N
XLogP-0.98
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.09
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxypentane-2,4-dione;zinc
CID 171785391
carbanide;3-hydroxypentane-2,4-dione;nickel
CID 172555752
2,3-dihydroxy-4-methylpent-3-enoic acid
CID 21297227
acetic acid;methanetriol
CID 174483633
(E)-2,3-dihydroxypent-3-enoic acid
CID 173482336
2-hydroxy-3-oxopentanoic acid
CID 71338185
4-chloro-3-hydroxypent-4-en-2-one
CID 151788502
2-hydroxypropanoic acid
CID 87075455
2-acetyl-3-oxobutanoic acid;hydrate
CID 162326533
2,3-diacetylbutanedioic acid;dihydrochloride
CID 88511729
2,3-dimethyl-4-oxopentanoic acid
CID 15560603
lithium 2,3-dihydroxy-3-oxopropanoate
CID 140653273

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-oxobutanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-oxobutanoic acid (CID 45085131) is (2S)-2-hydroxy-3-oxobutanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-oxobutanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-oxobutanoic acid is CC(=O)[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-3-oxobutanoic acid?
The InChIKey is KWFCSMSCNOVLBA-VKHMYHEASA-N. The full InChI is InChI=1S/C4H6O4/c1-2(5)3(6)4(7)8/h3,6H,1H3,(H,7,8)/t3-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-oxobutanoic acid?
(2S)-2-hydroxy-3-oxobutanoic acid has a molecular weight of 118.09 g/mol, XLogP of -0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-oxobutanoic acid is sourced from PubChem (CID 45085131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).