1-[(2R,3S)-3-methyloxiran-2-yl]ethanone;(E)-pent-3-en-2-one

C₁₀H₁₆O₃ — CID 158830826

About 1-[(2R,3S)-3-methyloxiran-2-yl]ethanone;(E)-pent-3-en-2-one

1-[(2R,3S)-3-methyloxiran-2-yl]ethanone;(E)-pent-3-en-2-one (PubChem CID 158830826) has the molecular formula C₁₀H₁₆O₃ and a molecular weight of 184.23 g/mol. Its IUPAC name is 1-[(2R,3S)-3-methyloxiran-2-yl]ethanone;(E)-pent-3-en-2-one.

Molecular Properties

• Compound Name: 1-[(2R,3S)-3-methyloxiran-2-yl]ethanone;(E)-pent-3-en-2-one
• PubChem CID: 158830826
• Molecular Formula: C₁₀H₁₆O₃
• Molecular Weight: 184.23 g/mol
• Exact Mass: 184.11
• IUPAC Name: 1-[(2R,3S)-3-methyloxiran-2-yl]ethanone;(E)-pent-3-en-2-one
• SMILES: C/C=C/C(C)=O.CC(=O)[C@@H]1O[C@H]1C
• InChI: InChI=1S/C5H8O2.C5H8O/c1-3(6)5-4(2)7-5;1-3-4-5(2)6/h4-5H,1-2H3;3-4H,1-2H3/b;4-3+/t4-,5-;/m0./s1
• InChIKey: IXAGSPOIGQYCGN-LAKVMEQBSA-N
• XLogP: 1.51
• TPSA: 46.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	184.23
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-3-methyloxiran-2-yl]ethanone;(E)-pent-3-en-2-one?

The IUPAC name of 1-[(2R,3S)-3-methyloxiran-2-yl]ethanone;(E)-pent-3-en-2-one (CID 158830826) is 1-[(2R,3S)-3-methyloxiran-2-yl]ethanone;(E)-pent-3-en-2-one.

What is the SMILES notation for 1-[(2R,3S)-3-methyloxiran-2-yl]ethanone;(E)-pent-3-en-2-one?

The canonical SMILES for 1-[(2R,3S)-3-methyloxiran-2-yl]ethanone;(E)-pent-3-en-2-one is C/C=C/C(C)=O.CC(=O)[C@@H]1O[C@H]1C.

What is the InChIKey of 1-[(2R,3S)-3-methyloxiran-2-yl]ethanone;(E)-pent-3-en-2-one?

The InChIKey is IXAGSPOIGQYCGN-LAKVMEQBSA-N. The full InChI is InChI=1S/C5H8O2.C5H8O/c1-3(6)5-4(2)7-5;1-3-4-5(2)6/h4-5H,1-2H3;3-4H,1-2H3/b;4-3+/t4-,5-;/m0./s1.

What are the key properties of 1-[(2R,3S)-3-methyloxiran-2-yl]ethanone;(E)-pent-3-en-2-one?

1-[(2R,3S)-3-methyloxiran-2-yl]ethanone;(E)-pent-3-en-2-one has a molecular weight of 184.23 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3S)-3-methyloxiran-2-yl]ethanone;(E)-pent-3-en-2-one is sourced from PubChem (CID 158830826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158830826 — identifiers, structure, computed properties (public domain)

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