2-oxobutanoic acid;hydrate

C4H8O4 — CID 87187128

IUPAC2-oxobutanoic acid;hydrate
SMILESCCC(=O)C(=O)O.O
InChIInChI=1S/C4H6O3.H2O/c1-2-3(5)4(6)7;/h2H2,1H3,(H,6,7);1H2
InChIKeyNKTYGLHNHFKEAY-UHFFFAOYSA-N
MW120.10 g/mol
LogP-0.77
Rot. Bonds2

About 2-oxobutanoic acid;hydrate

2-oxobutanoic acid;hydrate (PubChem CID 87187128) has the molecular formula C4H8O4 and a molecular weight of 120.10 g/mol. Its IUPAC name is 2-oxobutanoic acid;hydrate.

Molecular Properties

Compound Name2-oxobutanoic acid;hydrate
PubChem CID87187128
Molecular FormulaC4H8O4
Molecular Weight120.10 g/mol
Exact Mass120.04
IUPAC Name2-oxobutanoic acid;hydrate
SMILESCCC(=O)C(=O)O.O
InChIInChI=1S/C4H6O3.H2O/c1-2-3(5)4(6)7;/h2H2,1H3,(H,6,7);1H2
InChIKeyNKTYGLHNHFKEAY-UHFFFAOYSA-N
XLogP-0.77
TPSA85.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.10
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 159579687
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CID 157322907
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CID 161186115
CID 161186115

Frequently Asked Questions

What is the IUPAC name of 2-oxobutanoic acid;hydrate?
The IUPAC name of 2-oxobutanoic acid;hydrate (CID 87187128) is 2-oxobutanoic acid;hydrate.
What is the SMILES notation for 2-oxobutanoic acid;hydrate?
The canonical SMILES for 2-oxobutanoic acid;hydrate is CCC(=O)C(=O)O.O.
What is the InChIKey of 2-oxobutanoic acid;hydrate?
The InChIKey is NKTYGLHNHFKEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3.H2O/c1-2-3(5)4(6)7;/h2H2,1H3,(H,6,7);1H2.
What are the key properties of 2-oxobutanoic acid;hydrate?
2-oxobutanoic acid;hydrate has a molecular weight of 120.10 g/mol, XLogP of -0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxobutanoic acid;hydrate is sourced from PubChem (CID 87187128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).