(2S)-2-ethyl-2-hydroxy-3-oxobutanoate

C6H9O4- — CID 21145135

IUPAC(2S)-2-ethyl-2-hydroxy-3-oxobutanoate
SMILESCC[C@](O)(C(C)=O)C(=O)[O-]
InChIInChI=1S/C6H10O4/c1-3-6(10,4(2)7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1/t6-/m0/s1
InChIKeyVUQLHQFKACOHNZ-LURJTMIESA-M
MW145.13 g/mol
LogP-1.53
Rot. Bonds3

About (2S)-2-ethyl-2-hydroxy-3-oxobutanoate

(2S)-2-ethyl-2-hydroxy-3-oxobutanoate (PubChem CID 21145135) has the molecular formula C6H9O4- and a molecular weight of 145.13 g/mol. Its IUPAC name is (2S)-2-ethyl-2-hydroxy-3-oxobutanoate.

Molecular Properties

Compound Name(2S)-2-ethyl-2-hydroxy-3-oxobutanoate
PubChem CID21145135
Molecular FormulaC6H9O4-
Molecular Weight145.13 g/mol
Exact Mass145.05
IUPAC Name(2S)-2-ethyl-2-hydroxy-3-oxobutanoate
SMILESCC[C@](O)(C(C)=O)C(=O)[O-]
InChIInChI=1S/C6H10O4/c1-3-6(10,4(2)7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1/t6-/m0/s1
InChIKeyVUQLHQFKACOHNZ-LURJTMIESA-M
XLogP-1.53
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.13
LogP ≤ 5-1.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-2-hydroxy-3-oxobutanoate?
The IUPAC name of (2S)-2-ethyl-2-hydroxy-3-oxobutanoate (CID 21145135) is (2S)-2-ethyl-2-hydroxy-3-oxobutanoate.
What is the SMILES notation for (2S)-2-ethyl-2-hydroxy-3-oxobutanoate?
The canonical SMILES for (2S)-2-ethyl-2-hydroxy-3-oxobutanoate is CC[C@](O)(C(C)=O)C(=O)[O-].
What is the InChIKey of (2S)-2-ethyl-2-hydroxy-3-oxobutanoate?
The InChIKey is VUQLHQFKACOHNZ-LURJTMIESA-M. The full InChI is InChI=1S/C6H10O4/c1-3-6(10,4(2)7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1/t6-/m0/s1.
What are the key properties of (2S)-2-ethyl-2-hydroxy-3-oxobutanoate?
(2S)-2-ethyl-2-hydroxy-3-oxobutanoate has a molecular weight of 145.13 g/mol, XLogP of -1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-2-hydroxy-3-oxobutanoate is sourced from PubChem (CID 21145135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).