3-methyl-1-[2-[2-(methylamino)ethoxy]ethoxy]but-3-en-2-one

C₁₀H₁₉NO₃ — CID 177135862

About 3-methyl-1-[2-[2-(methylamino)ethoxy]ethoxy]but-3-en-2-one

3-methyl-1-[2-[2-(methylamino)ethoxy]ethoxy]but-3-en-2-one (PubChem CID 177135862) has the molecular formula C₁₀H₁₉NO₃ and a molecular weight of 201.27 g/mol. Its IUPAC name is 3-methyl-1-[2-[2-(methylamino)ethoxy]ethoxy]but-3-en-2-one.

Molecular Properties

• Compound Name: 3-methyl-1-[2-[2-(methylamino)ethoxy]ethoxy]but-3-en-2-one
• PubChem CID: 177135862
• Molecular Formula: C₁₀H₁₉NO₃
• Molecular Weight: 201.27 g/mol
• Exact Mass: 201.14
• IUPAC Name: 3-methyl-1-[2-[2-(methylamino)ethoxy]ethoxy]but-3-en-2-one
• SMILES: C=C(C)C(=O)COCCOCCNC
• InChI: InChI=1S/C10H19NO3/c1-9(2)10(12)8-14-7-6-13-5-4-11-3/h11H,1,4-8H2,2-3H3
• InChIKey: VPPSWYKOCTYUEB-UHFFFAOYSA-N
• XLogP: 0.38
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	201.27
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-[2-(methylamino)ethoxy]ethoxy]but-3-en-2-one?

The IUPAC name of 3-methyl-1-[2-[2-(methylamino)ethoxy]ethoxy]but-3-en-2-one (CID 177135862) is 3-methyl-1-[2-[2-(methylamino)ethoxy]ethoxy]but-3-en-2-one.

What is the SMILES notation for 3-methyl-1-[2-[2-(methylamino)ethoxy]ethoxy]but-3-en-2-one?

The canonical SMILES for 3-methyl-1-[2-[2-(methylamino)ethoxy]ethoxy]but-3-en-2-one is C=C(C)C(=O)COCCOCCNC.

What is the InChIKey of 3-methyl-1-[2-[2-(methylamino)ethoxy]ethoxy]but-3-en-2-one?

The InChIKey is VPPSWYKOCTYUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3/c1-9(2)10(12)8-14-7-6-13-5-4-11-3/h11H,1,4-8H2,2-3H3.

What are the key properties of 3-methyl-1-[2-[2-(methylamino)ethoxy]ethoxy]but-3-en-2-one?

3-methyl-1-[2-[2-(methylamino)ethoxy]ethoxy]but-3-en-2-one has a molecular weight of 201.27 g/mol, XLogP of 0.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[2-[2-(methylamino)ethoxy]ethoxy]but-3-en-2-one is sourced from PubChem (CID 177135862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177135862 — identifiers, structure, computed properties (public domain)

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