Methyl (3S)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoate

C₁₃H₁₄Cl₂O₃ — CID 97293310

About Methyl (3S)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoate

Methyl (3S)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoate (PubChem CID 97293310) has the molecular formula C₁₃H₁₄Cl₂O₃ and a molecular weight of 289.16 g/mol. Its IUPAC name is methyl (3S)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoate.

Molecular Properties

• Compound Name: Methyl (3S)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoate
• PubChem CID: 97293310
• Molecular Formula: C₁₃H₁₄Cl₂O₃
• Molecular Weight: 289.16 g/mol
• Exact Mass: 288.03
• IUPAC Name: methyl (3S)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoate
• SMILES: COC(=O)C[C@@H](C)CC(=O)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C13H14Cl2O3/c1-8(6-13(17)18-2)5-12(16)9-3-4-10(14)11(15)7-9/h3-4,7-8H,5-6H2,1-2H3/t8-/m0/s1
• InChIKey: RMHJYZPXPRMJKC-QMMMGPOBSA-N
• XLogP: 3.77
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	289.16
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of Methyl (3S)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoate?

The IUPAC name of Methyl (3S)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoate (CID 97293310) is methyl (3S)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoate.

What is the SMILES notation for Methyl (3S)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoate?

The canonical SMILES for Methyl (3S)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoate is COC(=O)C[C@@H](C)CC(=O)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of Methyl (3S)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoate?

The InChIKey is RMHJYZPXPRMJKC-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14Cl2O3/c1-8(6-13(17)18-2)5-12(16)9-3-4-10(14)11(15)7-9/h3-4,7-8H,5-6H2,1-2H3/t8-/m0/s1.

What are the key properties of Methyl (3S)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoate?

Methyl (3S)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoate has a molecular weight of 289.16 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (3S)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoate is sourced from PubChem (CID 97293310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 97293310 — identifiers, structure, computed properties (public domain)

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