2,3-dimethyl-4-oxobut-3-enal

C6H8O2 — CID 18943052

IUPAC2,3-dimethyl-4-oxobut-3-enal
SMILESCC(=C=O)C(C)C=O
InChIInChI=1S/C6H8O2/c1-5(3-7)6(2)4-8/h3,5H,1-2H3
InChIKeySLQBGMBNOCVJLE-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.60
Rot. Bonds2

About 2,3-dimethyl-4-oxobut-3-enal

2,3-dimethyl-4-oxobut-3-enal (PubChem CID 18943052) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxobut-3-enal.

Molecular Properties

Compound Name2,3-dimethyl-4-oxobut-3-enal
PubChem CID18943052
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name2,3-dimethyl-4-oxobut-3-enal
SMILESCC(=C=O)C(C)C=O
InChIInChI=1S/C6H8O2/c1-5(3-7)6(2)4-8/h3,5H,1-2H3
InChIKeySLQBGMBNOCVJLE-UHFFFAOYSA-N
XLogP0.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-oxobut-3-enal?
The IUPAC name of 2,3-dimethyl-4-oxobut-3-enal (CID 18943052) is 2,3-dimethyl-4-oxobut-3-enal.
What is the SMILES notation for 2,3-dimethyl-4-oxobut-3-enal?
The canonical SMILES for 2,3-dimethyl-4-oxobut-3-enal is CC(=C=O)C(C)C=O.
What is the InChIKey of 2,3-dimethyl-4-oxobut-3-enal?
The InChIKey is SLQBGMBNOCVJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c1-5(3-7)6(2)4-8/h3,5H,1-2H3.
What are the key properties of 2,3-dimethyl-4-oxobut-3-enal?
2,3-dimethyl-4-oxobut-3-enal has a molecular weight of 112.13 g/mol, XLogP of 0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-oxobut-3-enal is sourced from PubChem (CID 18943052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).