2-ethyl-3-oxobutanedial

C6H8O3 — CID 172742437

IUPAC2-ethyl-3-oxobutanedial
SMILESCCC(C=O)C(=O)C=O
InChIInChI=1S/C6H8O3/c1-2-5(3-7)6(9)4-8/h3-5H,2H2,1H3
InChIKeyJGXSPLBUFTXVBT-UHFFFAOYSA-N
MW128.13 g/mol
LogP-0.02
Rot. Bonds4

About 2-ethyl-3-oxobutanedial

2-ethyl-3-oxobutanedial (PubChem CID 172742437) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 2-ethyl-3-oxobutanedial.

Molecular Properties

Compound Name2-ethyl-3-oxobutanedial
PubChem CID172742437
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name2-ethyl-3-oxobutanedial
SMILESCCC(C=O)C(=O)C=O
InChIInChI=1S/C6H8O3/c1-2-5(3-7)6(9)4-8/h3-5H,2H2,1H3
InChIKeyJGXSPLBUFTXVBT-UHFFFAOYSA-N
XLogP-0.02
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-formylbutanoic acid
CID 13470445
2-formylbutanoyl chloride
CID 23185799
3-ethyl-2-oxopentanal
CID 54305877
2-ethyl-3-iminobutanal
CID 123144543
3-methanimidoyl-2-oxohexanal
CID 143350731
2-ethyl-4,5-dihydroxy-4-methyl-3-oxohexanal
CID 175828344
3-oxo-2-propylheptanal
CID 90932849
2-butanoyl-4-oxoheptanal
CID 59686611
ethyl 3-ethyl-4,5-dioxopentanoate
CID 166091385
2-acetylhexanal
CID 12612516
2-nonadecyl-3-oxodocosanal
CID 90945652
2-acetyl-4-oxopentanal
CID 87449777

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-oxobutanedial?
The IUPAC name of 2-ethyl-3-oxobutanedial (CID 172742437) is 2-ethyl-3-oxobutanedial.
What is the SMILES notation for 2-ethyl-3-oxobutanedial?
The canonical SMILES for 2-ethyl-3-oxobutanedial is CCC(C=O)C(=O)C=O.
What is the InChIKey of 2-ethyl-3-oxobutanedial?
The InChIKey is JGXSPLBUFTXVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-2-5(3-7)6(9)4-8/h3-5H,2H2,1H3.
What are the key properties of 2-ethyl-3-oxobutanedial?
2-ethyl-3-oxobutanedial has a molecular weight of 128.13 g/mol, XLogP of -0.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-oxobutanedial is sourced from PubChem (CID 172742437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).