2-(1-chloro-2-oxopropyl)-6-ethoxybenzoic acid

C₁₂H₁₃ClO₄ — CID 170837659

About 2-(1-chloro-2-oxopropyl)-6-ethoxybenzoic acid

2-(1-chloro-2-oxopropyl)-6-ethoxybenzoic acid (PubChem CID 170837659) has the molecular formula C₁₂H₁₃ClO₄ and a molecular weight of 256.68 g/mol. Its IUPAC name is 2-(1-chloro-2-oxopropyl)-6-ethoxybenzoic acid.

Molecular Properties

• Compound Name: 2-(1-chloro-2-oxopropyl)-6-ethoxybenzoic acid
• PubChem CID: 170837659
• Molecular Formula: C₁₂H₁₃ClO₄
• Molecular Weight: 256.68 g/mol
• Exact Mass: 256.05
• IUPAC Name: 2-(1-chloro-2-oxopropyl)-6-ethoxybenzoic acid
• SMILES: CCOc1cccc(C(Cl)C(C)=O)c1C(=O)O
• InChI: InChI=1S/C12H13ClO4/c1-3-17-9-6-4-5-8(10(9)12(15)16)11(13)7(2)14/h4-6,11H,3H2,1-2H3,(H,15,16)
• InChIKey: FLRKOUBUFZPYAG-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	256.68
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloro-2-oxopropyl)-6-ethoxybenzoic acid?

The IUPAC name of 2-(1-chloro-2-oxopropyl)-6-ethoxybenzoic acid (CID 170837659) is 2-(1-chloro-2-oxopropyl)-6-ethoxybenzoic acid.

What is the SMILES notation for 2-(1-chloro-2-oxopropyl)-6-ethoxybenzoic acid?

The canonical SMILES for 2-(1-chloro-2-oxopropyl)-6-ethoxybenzoic acid is CCOc1cccc(C(Cl)C(C)=O)c1C(=O)O.

What is the InChIKey of 2-(1-chloro-2-oxopropyl)-6-ethoxybenzoic acid?

The InChIKey is FLRKOUBUFZPYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-3-17-9-6-4-5-8(10(9)12(15)16)11(13)7(2)14/h4-6,11H,3H2,1-2H3,(H,15,16).

What are the key properties of 2-(1-chloro-2-oxopropyl)-6-ethoxybenzoic acid?

2-(1-chloro-2-oxopropyl)-6-ethoxybenzoic acid has a molecular weight of 256.68 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-chloro-2-oxopropyl)-6-ethoxybenzoic acid is sourced from PubChem (CID 170837659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170837659 — identifiers, structure, computed properties (public domain)

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