2-chloro-3-ethoxy-2-methylcyclobutan-1-one

C₇H₁₁ClO₂ — CID 130038321

About 2-chloro-3-ethoxy-2-methylcyclobutan-1-one

2-chloro-3-ethoxy-2-methylcyclobutan-1-one (PubChem CID 130038321) has the molecular formula C₇H₁₁ClO₂ and a molecular weight of 162.62 g/mol. Its IUPAC name is 2-chloro-3-ethoxy-2-methylcyclobutan-1-one.

Molecular Properties

• Compound Name: 2-chloro-3-ethoxy-2-methylcyclobutan-1-one
• PubChem CID: 130038321
• Molecular Formula: C₇H₁₁ClO₂
• Molecular Weight: 162.62 g/mol
• Exact Mass: 162.04
• IUPAC Name: 2-chloro-3-ethoxy-2-methylcyclobutan-1-one
• SMILES: CCOC1CC(=O)C1(C)Cl
• InChI: InChI=1S/C7H11ClO2/c1-3-10-6-4-5(9)7(6,2)8/h6H,3-4H2,1-2H3
• InChIKey: KBTPQGOXIHHDPU-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 10
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	162.62
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-ethoxy-2-methylcyclobutan-1-one?

The IUPAC name of 2-chloro-3-ethoxy-2-methylcyclobutan-1-one (CID 130038321) is 2-chloro-3-ethoxy-2-methylcyclobutan-1-one.

What is the SMILES notation for 2-chloro-3-ethoxy-2-methylcyclobutan-1-one?

The canonical SMILES for 2-chloro-3-ethoxy-2-methylcyclobutan-1-one is CCOC1CC(=O)C1(C)Cl.

What is the InChIKey of 2-chloro-3-ethoxy-2-methylcyclobutan-1-one?

The InChIKey is KBTPQGOXIHHDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO2/c1-3-10-6-4-5(9)7(6,2)8/h6H,3-4H2,1-2H3.

What are the key properties of 2-chloro-3-ethoxy-2-methylcyclobutan-1-one?

2-chloro-3-ethoxy-2-methylcyclobutan-1-one has a molecular weight of 162.62 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-ethoxy-2-methylcyclobutan-1-one is sourced from PubChem (CID 130038321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130038321 — identifiers, structure, computed properties (public domain)

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