4-methyl-2-oxopent-3-enal

C6H8O2 — CID 20534488

IUPAC4-methyl-2-oxopent-3-enal
SMILESCC(C)=CC(=O)C=O
InChIInChI=1S/C6H8O2/c1-5(2)3-6(8)4-7/h3-4H,1-2H3
InChIKeyRSLXIXHXHLJVFW-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.72
Rot. Bonds2

About 4-methyl-2-oxopent-3-enal

4-methyl-2-oxopent-3-enal (PubChem CID 20534488) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is 4-methyl-2-oxopent-3-enal.

Molecular Properties

Compound Name4-methyl-2-oxopent-3-enal
PubChem CID20534488
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name4-methyl-2-oxopent-3-enal
SMILESCC(C)=CC(=O)C=O
InChIInChI=1S/C6H8O2/c1-5(2)3-6(8)4-7/h3-4H,1-2H3
InChIKeyRSLXIXHXHLJVFW-UHFFFAOYSA-N
XLogP0.72
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 ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-oxopent-3-enal?
The IUPAC name of 4-methyl-2-oxopent-3-enal (CID 20534488) is 4-methyl-2-oxopent-3-enal.
What is the SMILES notation for 4-methyl-2-oxopent-3-enal?
The canonical SMILES for 4-methyl-2-oxopent-3-enal is CC(C)=CC(=O)C=O.
What is the InChIKey of 4-methyl-2-oxopent-3-enal?
The InChIKey is RSLXIXHXHLJVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c1-5(2)3-6(8)4-7/h3-4H,1-2H3.
What are the key properties of 4-methyl-2-oxopent-3-enal?
4-methyl-2-oxopent-3-enal has a molecular weight of 112.13 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-oxopent-3-enal is sourced from PubChem (CID 20534488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).