2-methyl-3-oxobutanal

C5H8O2 — CID 11051586

IUPAC2-methyl-3-oxobutanal
SMILESCC(=O)C(C)C=O
InChIInChI=1S/C5H8O2/c1-4(3-6)5(2)7/h3-4H,1-2H3
InChIKeyKNTLTMLEQPLVDA-UHFFFAOYSA-N
MW100.12 g/mol
LogP0.41
Rot. Bonds2

About 2-methyl-3-oxobutanal

2-methyl-3-oxobutanal (PubChem CID 11051586) has the molecular formula C5H8O2 and a molecular weight of 100.12 g/mol. Its IUPAC name is 2-methyl-3-oxobutanal.

Molecular Properties

Compound Name2-methyl-3-oxobutanal
PubChem CID11051586
Molecular FormulaC5H8O2
Molecular Weight100.12 g/mol
Exact Mass100.05
IUPAC Name2-methyl-3-oxobutanal
SMILESCC(=O)C(C)C=O
InChIInChI=1S/C5H8O2/c1-4(3-6)5(2)7/h3-4H,1-2H3
InChIKeyKNTLTMLEQPLVDA-UHFFFAOYSA-N
XLogP0.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.12
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxobutanal?
The IUPAC name of 2-methyl-3-oxobutanal (CID 11051586) is 2-methyl-3-oxobutanal.
What is the SMILES notation for 2-methyl-3-oxobutanal?
The canonical SMILES for 2-methyl-3-oxobutanal is CC(=O)C(C)C=O.
What is the InChIKey of 2-methyl-3-oxobutanal?
The InChIKey is KNTLTMLEQPLVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2/c1-4(3-6)5(2)7/h3-4H,1-2H3.
What are the key properties of 2-methyl-3-oxobutanal?
2-methyl-3-oxobutanal has a molecular weight of 100.12 g/mol, XLogP of 0.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxobutanal is sourced from PubChem (CID 11051586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).