3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one

C₁₁H₁₂O₃ — CID 139591641

About 3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one

3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one (PubChem CID 139591641) has the molecular formula C₁₁H₁₂O₃ and a molecular weight of 192.21 g/mol. Its IUPAC name is 3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one.

Molecular Properties

• Compound Name: 3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one
• PubChem CID: 139591641
• Molecular Formula: C₁₁H₁₂O₃
• Molecular Weight: 192.21 g/mol
• Exact Mass: 192.08
• IUPAC Name: 3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one
• SMILES: CC(=O)/C=C(\C)c1ccc(C)c(=O)o1
• InChI: InChI=1S/C11H12O3/c1-7-4-5-10(14-11(7)13)8(2)6-9(3)12/h4-6H,1-3H3/b8-6+
• InChIKey: VUBOIQFUPSWOPP-SOFGYWHQSA-N
• XLogP: 1.94
• TPSA: 47.28 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	192.21
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one?

The IUPAC name of 3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one (CID 139591641) is 3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one.

What is the SMILES notation for 3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one?

The canonical SMILES for 3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one is CC(=O)/C=C(\C)c1ccc(C)c(=O)o1.

What is the InChIKey of 3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one?

The InChIKey is VUBOIQFUPSWOPP-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H12O3/c1-7-4-5-10(14-11(7)13)8(2)6-9(3)12/h4-6H,1-3H3/b8-6+.

What are the key properties of 3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one?

3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one has a molecular weight of 192.21 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one is sourced from PubChem (CID 139591641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139591641 — identifiers, structure, computed properties (public domain)

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