Prop-2-enyl cyclododecanecarboxylate

C₁₆H₂₈O₂ — CID 139624721

About Prop-2-enyl cyclododecanecarboxylate

Prop-2-enyl cyclododecanecarboxylate (PubChem CID 139624721) has the molecular formula C₁₆H₂₈O₂ and a molecular weight of 252.40 g/mol. Its IUPAC name is prop-2-enyl cyclododecanecarboxylate.

Molecular Properties

• Compound Name: Prop-2-enyl cyclododecanecarboxylate
• PubChem CID: 139624721
• Molecular Formula: C₁₆H₂₈O₂
• Molecular Weight: 252.40 g/mol
• Exact Mass: 252.21
• IUPAC Name: prop-2-enyl cyclododecanecarboxylate
• SMILES: C=CCOC(=O)C1CCCCCCCCCCC1
• InChI: InChI=1S/C16H28O2/c1-2-14-18-16(17)15-12-10-8-6-4-3-5-7-9-11-13-15/h2,15H,1,3-14H2
• InChIKey: ZTPBLHQXGAFERW-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	252.40
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Prop-2-enyl cyclododecanecarboxylate?

The IUPAC name of Prop-2-enyl cyclododecanecarboxylate (CID 139624721) is prop-2-enyl cyclododecanecarboxylate.

What is the SMILES notation for Prop-2-enyl cyclododecanecarboxylate?

The canonical SMILES for Prop-2-enyl cyclododecanecarboxylate is C=CCOC(=O)C1CCCCCCCCCCC1.

What is the InChIKey of Prop-2-enyl cyclododecanecarboxylate?

The InChIKey is ZTPBLHQXGAFERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-2-14-18-16(17)15-12-10-8-6-4-3-5-7-9-11-13-15/h2,15H,1,3-14H2.

What are the key properties of Prop-2-enyl cyclododecanecarboxylate?

Prop-2-enyl cyclododecanecarboxylate has a molecular weight of 252.40 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Prop-2-enyl cyclododecanecarboxylate is sourced from PubChem (CID 139624721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139624721 — identifiers, structure, computed properties (public domain)

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