2-acetyl-3-oxobutanoic acid;hydrate

C6H10O5 — CID 162326533

IUPAC2-acetyl-3-oxobutanoic acid;hydrate
SMILESCC(=O)C(C(C)=O)C(=O)O.O
InChIInChI=1S/C6H8O4.H2O/c1-3(7)5(4(2)8)6(9)10;/h5H,1-2H3,(H,9,10);1H2
InChIKeyZIDLYJGVHWSXDR-UHFFFAOYSA-N
MW162.14 g/mol
LogP-0.96
Rot. Bonds3

About 2-acetyl-3-oxobutanoic acid;hydrate

2-acetyl-3-oxobutanoic acid;hydrate (PubChem CID 162326533) has the molecular formula C6H10O5 and a molecular weight of 162.14 g/mol. Its IUPAC name is 2-acetyl-3-oxobutanoic acid;hydrate.

Molecular Properties

Compound Name2-acetyl-3-oxobutanoic acid;hydrate
PubChem CID162326533
Molecular FormulaC6H10O5
Molecular Weight162.14 g/mol
Exact Mass162.05
IUPAC Name2-acetyl-3-oxobutanoic acid;hydrate
SMILESCC(=O)C(C(C)=O)C(=O)O.O
InChIInChI=1S/C6H8O4.H2O/c1-3(7)5(4(2)8)6(9)10;/h5H,1-2H3,(H,9,10);1H2
InChIKeyZIDLYJGVHWSXDR-UHFFFAOYSA-N
XLogP-0.96
TPSA102.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.14
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-acetylpropanedioic acid;azanide;methane;platinum(2+)
CID 158389858
2-acetyl-4-methyl-3-oxopentanoic acid;silver
CID 118364857
3-acetylpentane-2,4-dione;hafnium
CID 87389102
2-[(Z)-C-aminocarbonohydrazonoyl]-3-oxobutanoic acid
CID 55256036
2-ethanethioylpropanedioic acid
CID 122636437
2-acetyl-3-oxobutanoic acid;dioctyltin
CID 174495753
acetic acid;decahydrate
CID 163997764
2-(naphthalene-1-carbonyl)-3-oxobutanoic acid
CID 53441615
azane;2-methylpropanoic acid;hydrate
CID 161320294
(2S)-2-hydroxy-3-oxobutanoic acid
CID 45085131
2,3-diacetylbutanedioic acid;dihydrochloride
CID 88511729
3-ethanethioylpentane-2,4-dione
CID 23346848

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-oxobutanoic acid;hydrate?
The IUPAC name of 2-acetyl-3-oxobutanoic acid;hydrate (CID 162326533) is 2-acetyl-3-oxobutanoic acid;hydrate.
What is the SMILES notation for 2-acetyl-3-oxobutanoic acid;hydrate?
The canonical SMILES for 2-acetyl-3-oxobutanoic acid;hydrate is CC(=O)C(C(C)=O)C(=O)O.O.
What is the InChIKey of 2-acetyl-3-oxobutanoic acid;hydrate?
The InChIKey is ZIDLYJGVHWSXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4.H2O/c1-3(7)5(4(2)8)6(9)10;/h5H,1-2H3,(H,9,10);1H2.
What are the key properties of 2-acetyl-3-oxobutanoic acid;hydrate?
2-acetyl-3-oxobutanoic acid;hydrate has a molecular weight of 162.14 g/mol, XLogP of -0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-oxobutanoic acid;hydrate is sourced from PubChem (CID 162326533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).