2-acetyl-3-hydroxybutanoate

C6H9O4- — CID 20540446

IUPAC2-acetyl-3-hydroxybutanoate
SMILESCC(=O)C(C(=O)[O-])C(C)O
InChIInChI=1S/C6H10O4/c1-3(7)5(4(2)8)6(9)10/h3,5,7H,1-2H3,(H,9,10)/p-1
InChIKeyNKIJKGBEMBUHRD-UHFFFAOYSA-M
MW145.13 g/mol
LogP-1.68
Rot. Bonds3

About 2-acetyl-3-hydroxybutanoate

2-acetyl-3-hydroxybutanoate (PubChem CID 20540446) has the molecular formula C6H9O4- and a molecular weight of 145.13 g/mol. Its IUPAC name is 2-acetyl-3-hydroxybutanoate.

Molecular Properties

Compound Name2-acetyl-3-hydroxybutanoate
PubChem CID20540446
Molecular FormulaC6H9O4-
Molecular Weight145.13 g/mol
Exact Mass145.05
IUPAC Name2-acetyl-3-hydroxybutanoate
SMILESCC(=O)C(C(=O)[O-])C(C)O
InChIInChI=1S/C6H10O4/c1-3(7)5(4(2)8)6(9)10/h3,5,7H,1-2H3,(H,9,10)/p-1
InChIKeyNKIJKGBEMBUHRD-UHFFFAOYSA-M
XLogP-1.68
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 ≤ 5-1.68
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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Related Compounds

2-hydroxypropanoate;oxoazanium;acetate
CID 140813979
(2S,3R)-3-hydroxy-2-methylbutanoate
CID 18654775
2-hydroxypropanoate;iridium(3+);acetate
CID 157323915
aluminum tris((2R)-2-hydroxypropanoate)
CID 175713416
copper bis(2-hydroxypropanoate)
CID 13145
iodanium 2-hydroxypropanoate
CID 158316585
potassium 2-hydroxypropanoate
CID 23671663
silver (2R)-2-hydroxypropanoate
CID 14178856
tris(2-hydroxypropanoate);zirconium(3+)
CID 3048680
2-hydroxypropanoate;tantalum(5+)
CID 172796362
strontium bis(2-hydroxypropanoate)
CID 91886528
bis(2-hydroxypropanoate);nickel(2+)
CID 15920056

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-hydroxybutanoate?
The IUPAC name of 2-acetyl-3-hydroxybutanoate (CID 20540446) is 2-acetyl-3-hydroxybutanoate.
What is the SMILES notation for 2-acetyl-3-hydroxybutanoate?
The canonical SMILES for 2-acetyl-3-hydroxybutanoate is CC(=O)C(C(=O)[O-])C(C)O.
What is the InChIKey of 2-acetyl-3-hydroxybutanoate?
The InChIKey is NKIJKGBEMBUHRD-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O4/c1-3(7)5(4(2)8)6(9)10/h3,5,7H,1-2H3,(H,9,10)/p-1.
What are the key properties of 2-acetyl-3-hydroxybutanoate?
2-acetyl-3-hydroxybutanoate has a molecular weight of 145.13 g/mol, XLogP of -1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-hydroxybutanoate is sourced from PubChem (CID 20540446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).