Ethyl (2R)-2-benzyl-3-oxononanoate

C₁₈H₂₆O₃ — CID 102294335

About Ethyl (2R)-2-benzyl-3-oxononanoate

Ethyl (2R)-2-benzyl-3-oxononanoate (PubChem CID 102294335) has the molecular formula C₁₈H₂₆O₃ and a molecular weight of 290.40 g/mol. Its IUPAC name is ethyl (2R)-2-benzyl-3-oxononanoate.

Molecular Properties

• Compound Name: Ethyl (2R)-2-benzyl-3-oxononanoate
• PubChem CID: 102294335
• Molecular Formula: C₁₈H₂₆O₃
• Molecular Weight: 290.40 g/mol
• Exact Mass: 290.19
• IUPAC Name: ethyl (2R)-2-benzyl-3-oxononanoate
• SMILES: CCCCCCC(=O)[C@@H](Cc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C18H26O3/c1-3-5-6-10-13-17(19)16(18(20)21-4-2)14-15-11-8-7-9-12-15/h7-9,11-12,16H,3-6,10,13-14H2,1-2H3/t16-/m1/s1
• InChIKey: WMFVSWFLLAMBID-MRXNPFEDSA-N
• XLogP: 3.95
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	290.40
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl (2R)-2-benzyl-3-oxononanoate?

The IUPAC name of Ethyl (2R)-2-benzyl-3-oxononanoate (CID 102294335) is ethyl (2R)-2-benzyl-3-oxononanoate.

What is the SMILES notation for Ethyl (2R)-2-benzyl-3-oxononanoate?

The canonical SMILES for Ethyl (2R)-2-benzyl-3-oxononanoate is CCCCCCC(=O)[C@@H](Cc1ccccc1)C(=O)OCC.

What is the InChIKey of Ethyl (2R)-2-benzyl-3-oxononanoate?

The InChIKey is WMFVSWFLLAMBID-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H26O3/c1-3-5-6-10-13-17(19)16(18(20)21-4-2)14-15-11-8-7-9-12-15/h7-9,11-12,16H,3-6,10,13-14H2,1-2H3/t16-/m1/s1.

What are the key properties of Ethyl (2R)-2-benzyl-3-oxononanoate?

Ethyl (2R)-2-benzyl-3-oxononanoate has a molecular weight of 290.40 g/mol, XLogP of 3.95, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl (2R)-2-benzyl-3-oxononanoate is sourced from PubChem (CID 102294335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 102294335 — identifiers, structure, computed properties (public domain)

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