ethenol;3-oxobutanoic acid

C6H10O4 — CID 87303365

IUPACethenol;3-oxobutanoic acid
SMILESC=CO.CC(=O)CC(=O)O
InChIInChI=1S/C4H6O3.C2H4O/c1-3(5)2-4(6)7;1-2-3/h2H2,1H3,(H,6,7);2-3H,1H2
InChIKeyGDFBQIAKYRJGKH-UHFFFAOYSA-N
MW146.14 g/mol
LogP0.74
Rot. Bonds2

About ethenol;3-oxobutanoic acid

ethenol;3-oxobutanoic acid (PubChem CID 87303365) has the molecular formula C6H10O4 and a molecular weight of 146.14 g/mol. Its IUPAC name is ethenol;3-oxobutanoic acid.

Molecular Properties

Compound Nameethenol;3-oxobutanoic acid
PubChem CID87303365
Molecular FormulaC6H10O4
Molecular Weight146.14 g/mol
Exact Mass146.06
IUPAC Nameethenol;3-oxobutanoic acid
SMILESC=CO.CC(=O)CC(=O)O
InChIInChI=1S/C4H6O3.C2H4O/c1-3(5)2-4(6)7;1-2-3/h2H2,1H3,(H,6,7);2-3H,1H2
InChIKeyGDFBQIAKYRJGKH-UHFFFAOYSA-N
XLogP0.74
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethene;3-oxobutanoic acid
CID 160700842
3-oxobutanoic acid
CID 96
nickel;3-oxobutanoic acid
CID 54611990
3-oxobutanoic acid;sulfurous acid
CID 88749298
3-oxobutanoic acid;propane;zirconium
CID 175002834
dihydroxy(dioxo)chromium;3-oxobutanoic acid
CID 87498102
chloroethane;3-oxobutanoic acid
CID 174461948
iron;2-methylpropane;3-oxobutanoic acid
CID 161333798
calcium;3-oxobutanoic acid;carbonate
CID 175960465
3-oxobutanoic acid;2-sulfanylprop-2-enoic acid
CID 160906075
2-methylidenepropane-1,3-diol;bis(3-oxobutanoic acid)
CID 88790275
alumane;bis(3-oxobutanoic acid);propan-2-ol
CID 175404831

Frequently Asked Questions

What is the IUPAC name of ethenol;3-oxobutanoic acid?
The IUPAC name of ethenol;3-oxobutanoic acid (CID 87303365) is ethenol;3-oxobutanoic acid.
What is the SMILES notation for ethenol;3-oxobutanoic acid?
The canonical SMILES for ethenol;3-oxobutanoic acid is C=CO.CC(=O)CC(=O)O.
What is the InChIKey of ethenol;3-oxobutanoic acid?
The InChIKey is GDFBQIAKYRJGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3.C2H4O/c1-3(5)2-4(6)7;1-2-3/h2H2,1H3,(H,6,7);2-3H,1H2.
What are the key properties of ethenol;3-oxobutanoic acid?
ethenol;3-oxobutanoic acid has a molecular weight of 146.14 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenol;3-oxobutanoic acid is sourced from PubChem (CID 87303365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).