acetaldehyde;2-oxobutanoic acid

C6H10O4 — CID 157461370

IUPACacetaldehyde;2-oxobutanoic acid
SMILESCC=O.CCC(=O)C(=O)O
InChIInChI=1S/C4H6O3.C2H4O/c1-2-3(5)4(6)7;1-2-3/h2H2,1H3,(H,6,7);2H,1H3
InChIKeyBTYRNHRKTASXPA-UHFFFAOYSA-N
MW146.14 g/mol
LogP0.26
Rot. Bonds2

About acetaldehyde;2-oxobutanoic acid

acetaldehyde;2-oxobutanoic acid (PubChem CID 157461370) has the molecular formula C6H10O4 and a molecular weight of 146.14 g/mol. Its IUPAC name is acetaldehyde;2-oxobutanoic acid.

Molecular Properties

Compound Nameacetaldehyde;2-oxobutanoic acid
PubChem CID157461370
Molecular FormulaC6H10O4
Molecular Weight146.14 g/mol
Exact Mass146.06
IUPAC Nameacetaldehyde;2-oxobutanoic acid
SMILESCC=O.CCC(=O)C(=O)O
InChIInChI=1S/C4H6O3.C2H4O/c1-2-3(5)4(6)7;1-2-3/h2H2,1H3,(H,6,7);2H,1H3
InChIKeyBTYRNHRKTASXPA-UHFFFAOYSA-N
XLogP0.26
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

formic acid;2-oxobutanoic acid
CID 121364705
2-oxobutanoic acid;hydrate
CID 87187128
acetaldehyde;2-oxobutanedioic acid
CID 87445207
2-oxopentanedioic acid;propanoic acid
CID 159621051
2,5-dioxoheptanoic acid
CID 18004594
2-oxopentanoic acid;dihydrochloride
CID 143025577
formic acid;propanoic acid
CID 174517603
(E)-2-ethylbut-2-enoic acid;hydrate
CID 162318068
4-bromohex-4-en-3-one
CID 57358764
2,5-dioxopentanoic acid
CID 87139095
2-amino-3-hydroxybutanoic acid;2-oxobutanoic acid
CID 19098050
acetaldehyde;ethanol;methanol
CID 159165678

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;2-oxobutanoic acid?
The IUPAC name of acetaldehyde;2-oxobutanoic acid (CID 157461370) is acetaldehyde;2-oxobutanoic acid.
What is the SMILES notation for acetaldehyde;2-oxobutanoic acid?
The canonical SMILES for acetaldehyde;2-oxobutanoic acid is CC=O.CCC(=O)C(=O)O.
What is the InChIKey of acetaldehyde;2-oxobutanoic acid?
The InChIKey is BTYRNHRKTASXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3.C2H4O/c1-2-3(5)4(6)7;1-2-3/h2H2,1H3,(H,6,7);2H,1H3.
What are the key properties of acetaldehyde;2-oxobutanoic acid?
acetaldehyde;2-oxobutanoic acid has a molecular weight of 146.14 g/mol, XLogP of 0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;2-oxobutanoic acid is sourced from PubChem (CID 157461370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).