2-[(1R,2R)-2-formylcyclopentyl]prop-2-enyl acetate

C₁₁H₁₆O₃ — CID 102526105

About 2-[(1R,2R)-2-formylcyclopentyl]prop-2-enyl acetate

2-[(1R,2R)-2-formylcyclopentyl]prop-2-enyl acetate (PubChem CID 102526105) has the molecular formula C₁₁H₁₆O₃ and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-[(1R,2R)-2-formylcyclopentyl]prop-2-enyl acetate.

Molecular Properties

• Compound Name: 2-[(1R,2R)-2-formylcyclopentyl]prop-2-enyl acetate
• PubChem CID: 102526105
• Molecular Formula: C₁₁H₁₆O₃
• Molecular Weight: 196.25 g/mol
• Exact Mass: 196.11
• IUPAC Name: 2-[(1R,2R)-2-formylcyclopentyl]prop-2-enyl acetate
• SMILES: C=C(COC(C)=O)[C@@H]1CCC[C@H]1C=O
• InChI: InChI=1S/C11H16O3/c1-8(7-14-9(2)13)11-5-3-4-10(11)6-12/h6,10-11H,1,3-5,7H2,2H3/t10-,11-/m0/s1
• InChIKey: OIHBXUIOUABACI-QWRGUYRKSA-N
• XLogP: 1.72
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	196.25
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-2-formylcyclopentyl]prop-2-enyl acetate?

The IUPAC name of 2-[(1R,2R)-2-formylcyclopentyl]prop-2-enyl acetate (CID 102526105) is 2-[(1R,2R)-2-formylcyclopentyl]prop-2-enyl acetate.

What is the SMILES notation for 2-[(1R,2R)-2-formylcyclopentyl]prop-2-enyl acetate?

The canonical SMILES for 2-[(1R,2R)-2-formylcyclopentyl]prop-2-enyl acetate is C=C(COC(C)=O)[C@@H]1CCC[C@H]1C=O.

What is the InChIKey of 2-[(1R,2R)-2-formylcyclopentyl]prop-2-enyl acetate?

The InChIKey is OIHBXUIOUABACI-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H16O3/c1-8(7-14-9(2)13)11-5-3-4-10(11)6-12/h6,10-11H,1,3-5,7H2,2H3/t10-,11-/m0/s1.

What are the key properties of 2-[(1R,2R)-2-formylcyclopentyl]prop-2-enyl acetate?

2-[(1R,2R)-2-formylcyclopentyl]prop-2-enyl acetate has a molecular weight of 196.25 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2R)-2-formylcyclopentyl]prop-2-enyl acetate is sourced from PubChem (CID 102526105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 102526105 — identifiers, structure, computed properties (public domain)

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