Propan-2-yl (2E)-2-(4-methoxyoxolan-2-ylidene)acetate

C₁₀H₁₆O₄ — CID 121216093

About Propan-2-yl (2E)-2-(4-methoxyoxolan-2-ylidene)acetate

Propan-2-yl (2E)-2-(4-methoxyoxolan-2-ylidene)acetate (PubChem CID 121216093) has the molecular formula C₁₀H₁₆O₄ and a molecular weight of 200.23 g/mol. Its IUPAC name is propan-2-yl (2E)-2-(4-methoxyoxolan-2-ylidene)acetate.

Molecular Properties

• Compound Name: Propan-2-yl (2E)-2-(4-methoxyoxolan-2-ylidene)acetate
• PubChem CID: 121216093
• Molecular Formula: C₁₀H₁₆O₄
• Molecular Weight: 200.23 g/mol
• Exact Mass: 200.10
• IUPAC Name: propan-2-yl (2E)-2-(4-methoxyoxolan-2-ylidene)acetate
• SMILES: COC1CO/C(=C/C(=O)OC(C)C)C1
• InChI: InChI=1S/C10H16O4/c1-7(2)14-10(11)5-8-4-9(12-3)6-13-8/h5,7,9H,4,6H2,1-3H3/b8-5+
• InChIKey: ZKOISYWTSRMKIE-VMPITWQZSA-N
• XLogP: 1.26
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	200.23
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Propan-2-yl (2E)-2-(4-methoxyoxolan-2-ylidene)acetate?

The IUPAC name of Propan-2-yl (2E)-2-(4-methoxyoxolan-2-ylidene)acetate (CID 121216093) is propan-2-yl (2E)-2-(4-methoxyoxolan-2-ylidene)acetate.

What is the SMILES notation for Propan-2-yl (2E)-2-(4-methoxyoxolan-2-ylidene)acetate?

The canonical SMILES for Propan-2-yl (2E)-2-(4-methoxyoxolan-2-ylidene)acetate is COC1CO/C(=C/C(=O)OC(C)C)C1.

What is the InChIKey of Propan-2-yl (2E)-2-(4-methoxyoxolan-2-ylidene)acetate?

The InChIKey is ZKOISYWTSRMKIE-VMPITWQZSA-N. The full InChI is InChI=1S/C10H16O4/c1-7(2)14-10(11)5-8-4-9(12-3)6-13-8/h5,7,9H,4,6H2,1-3H3/b8-5+.

What are the key properties of Propan-2-yl (2E)-2-(4-methoxyoxolan-2-ylidene)acetate?

Propan-2-yl (2E)-2-(4-methoxyoxolan-2-ylidene)acetate has a molecular weight of 200.23 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Propan-2-yl (2E)-2-(4-methoxyoxolan-2-ylidene)acetate is sourced from PubChem (CID 121216093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121216093 — identifiers, structure, computed properties (public domain)

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