ethanol;2-ethyl-3-oxobutanoic acid

C8H16O4 — CID 87682389

IUPACethanol;2-ethyl-3-oxobutanoic acid
SMILESCCC(C(C)=O)C(=O)O.CCO
InChIInChI=1S/C6H10O3.C2H6O/c1-3-5(4(2)7)6(8)9;1-2-3/h5H,3H2,1-2H3,(H,8,9);3H,2H2,1H3
InChIKeyKPSXSIVAYVXFNW-UHFFFAOYSA-N
MW176.21 g/mol
LogP0.68
Rot. Bonds3

About ethanol;2-ethyl-3-oxobutanoic acid

ethanol;2-ethyl-3-oxobutanoic acid (PubChem CID 87682389) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is ethanol;2-ethyl-3-oxobutanoic acid.

Molecular Properties

Compound Nameethanol;2-ethyl-3-oxobutanoic acid
PubChem CID87682389
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Nameethanol;2-ethyl-3-oxobutanoic acid
SMILESCCC(C(C)=O)C(=O)O.CCO
InChIInChI=1S/C6H10O3.C2H6O/c1-3-5(4(2)7)6(8)9;1-2-3/h5H,3H2,1-2H3,(H,8,9);3H,2H2,1H3
InChIKeyKPSXSIVAYVXFNW-UHFFFAOYSA-N
XLogP0.68
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethylphosphane;2-ethyl-3-oxobutanoic acid
CID 174298040
2-ethyl-3-oxobutanoic acid;tris(propan-2-ol);zirconium
CID 87420924
CID 173002358
CID 173002358
CID 87196528
CID 87196528
potassium;sodium;2-ethylpropanedioic acid;hydride
CID 174967911
2-ethylpropanedioic acid;propane-1,2,3-triol
CID 174817695
bis(2-ethyl-3-oxobutanoate);platinum(2+)
CID 87075399
3-(hydroxymethyl)pentane-2,4-dione
CID 21422016
aluminum;2-ethyl-3-oxobutanoate;dihydroxide
CID 174056917
bis(2-ethyl-3-oxobutanoate);bis(2-methylpropan-1-ol);zirconium(2+)
CID 87420710
bis(2-ethyl-3-oxobutanoate);propane-1,3-diol;titanium(2+)
CID 87088599
3-ethyl-1,1,1-trifluoropentane-2,4-dione
CID 139762441

Frequently Asked Questions

What is the IUPAC name of ethanol;2-ethyl-3-oxobutanoic acid?
The IUPAC name of ethanol;2-ethyl-3-oxobutanoic acid (CID 87682389) is ethanol;2-ethyl-3-oxobutanoic acid.
What is the SMILES notation for ethanol;2-ethyl-3-oxobutanoic acid?
The canonical SMILES for ethanol;2-ethyl-3-oxobutanoic acid is CCC(C(C)=O)C(=O)O.CCO.
What is the InChIKey of ethanol;2-ethyl-3-oxobutanoic acid?
The InChIKey is KPSXSIVAYVXFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.C2H6O/c1-3-5(4(2)7)6(8)9;1-2-3/h5H,3H2,1-2H3,(H,8,9);3H,2H2,1H3.
What are the key properties of ethanol;2-ethyl-3-oxobutanoic acid?
ethanol;2-ethyl-3-oxobutanoic acid has a molecular weight of 176.21 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;2-ethyl-3-oxobutanoic acid is sourced from PubChem (CID 87682389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).