Dimethyl (3S)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate

C₁₂H₁₆O₅ — CID 154717949

About Dimethyl (3S)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate

Dimethyl (3S)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate (PubChem CID 154717949) has the molecular formula C₁₂H₁₆O₅ and a molecular weight of 240.25 g/mol. Its IUPAC name is dimethyl (3S)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate.

Molecular Properties

• Compound Name: Dimethyl (3S)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate
• PubChem CID: 154717949
• Molecular Formula: C₁₂H₁₆O₅
• Molecular Weight: 240.25 g/mol
• Exact Mass: 240.10
• IUPAC Name: dimethyl (3S)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate
• SMILES: C=C[C@@H]1CC(C(=O)OC)(C(=O)OC)CC1C=O
• InChI: InChI=1S/C12H16O5/c1-4-8-5-12(10(14)16-2,11(15)17-3)6-9(8)7-13/h4,7-9H,1,5-6H2,2-3H3/t8-,9?/m1/s1
• InChIKey: OSEYWOXDWYANGC-VEDVMXKPSA-N
• XLogP: 0.73
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	240.25
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Dimethyl (3S)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate?

The IUPAC name of Dimethyl (3S)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate (CID 154717949) is dimethyl (3S)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate.

What is the SMILES notation for Dimethyl (3S)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate?

The canonical SMILES for Dimethyl (3S)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate is C=C[C@@H]1CC(C(=O)OC)(C(=O)OC)CC1C=O.

What is the InChIKey of Dimethyl (3S)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate?

The InChIKey is OSEYWOXDWYANGC-VEDVMXKPSA-N. The full InChI is InChI=1S/C12H16O5/c1-4-8-5-12(10(14)16-2,11(15)17-3)6-9(8)7-13/h4,7-9H,1,5-6H2,2-3H3/t8-,9?/m1/s1.

What are the key properties of Dimethyl (3S)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate?

Dimethyl (3S)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate has a molecular weight of 240.25 g/mol, XLogP of 0.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Dimethyl (3S)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 154717949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154717949 — identifiers, structure, computed properties (public domain)

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