Spiro[4.6]undeca-1,3,10-trien-4-yl 2-methylprop-2-enoate

C₁₅H₁₈O₂ — CID 164546425

About Spiro[4.6]undeca-1,3,10-trien-4-yl 2-methylprop-2-enoate

Spiro[4.6]undeca-1,3,10-trien-4-yl 2-methylprop-2-enoate (PubChem CID 164546425) has the molecular formula C₁₅H₁₈O₂ and a molecular weight of 230.31 g/mol. Its IUPAC name is spiro[4.6]undeca-1,3,10-trien-4-yl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: Spiro[4.6]undeca-1,3,10-trien-4-yl 2-methylprop-2-enoate
• PubChem CID: 164546425
• Molecular Formula: C₁₅H₁₈O₂
• Molecular Weight: 230.31 g/mol
• Exact Mass: 230.13
• IUPAC Name: spiro[4.6]undeca-1,3,10-trien-4-yl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC1=CC=CC12C=CCCCC2
• InChI: InChI=1S/C15H18O2/c1-12(2)14(16)17-13-8-7-11-15(13)9-5-3-4-6-10-15/h5,7-9,11H,1,3-4,6,10H2,2H3
• InChIKey: IEFXEOBQPAKWNU-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	230.31
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Spiro[4.6]undeca-1,3,10-trien-4-yl 2-methylprop-2-enoate?

The IUPAC name of Spiro[4.6]undeca-1,3,10-trien-4-yl 2-methylprop-2-enoate (CID 164546425) is spiro[4.6]undeca-1,3,10-trien-4-yl 2-methylprop-2-enoate.

What is the SMILES notation for Spiro[4.6]undeca-1,3,10-trien-4-yl 2-methylprop-2-enoate?

The canonical SMILES for Spiro[4.6]undeca-1,3,10-trien-4-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC1=CC=CC12C=CCCCC2.

What is the InChIKey of Spiro[4.6]undeca-1,3,10-trien-4-yl 2-methylprop-2-enoate?

The InChIKey is IEFXEOBQPAKWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-12(2)14(16)17-13-8-7-11-15(13)9-5-3-4-6-10-15/h5,7-9,11H,1,3-4,6,10H2,2H3.

What are the key properties of Spiro[4.6]undeca-1,3,10-trien-4-yl 2-methylprop-2-enoate?

Spiro[4.6]undeca-1,3,10-trien-4-yl 2-methylprop-2-enoate has a molecular weight of 230.31 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Spiro[4.6]undeca-1,3,10-trien-4-yl 2-methylprop-2-enoate is sourced from PubChem (CID 164546425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 164546425 — identifiers, structure, computed properties (public domain)

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