4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2,2-difluoro-1,3-dioxole

C₉H₈F₂O₂ — CID 135173921

About 4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2,2-difluoro-1,3-dioxole

4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2,2-difluoro-1,3-dioxole (PubChem CID 135173921) has the molecular formula C₉H₈F₂O₂ and a molecular weight of 186.16 g/mol. Its IUPAC name is 4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2,2-difluoro-1,3-dioxole.

Molecular Properties

• Compound Name: 4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2,2-difluoro-1,3-dioxole
• PubChem CID: 135173921
• Molecular Formula: C₉H₈F₂O₂
• Molecular Weight: 186.16 g/mol
• Exact Mass: 186.05
• IUPAC Name: 4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2,2-difluoro-1,3-dioxole
• SMILES: C=C/C=C\C1=C(C=C)OC(F)(F)O1
• InChI: InChI=1S/C9H8F2O2/c1-3-5-6-8-7(4-2)12-9(10,11)13-8/h3-6H,1-2H2/b6-5-
• InChIKey: NQKADZATUUWJKV-WAYWQWQTSA-N
• XLogP: 2.72
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	186.16
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2,2-difluoro-1,3-dioxole?

The IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2,2-difluoro-1,3-dioxole (CID 135173921) is 4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2,2-difluoro-1,3-dioxole.

What is the SMILES notation for 4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2,2-difluoro-1,3-dioxole?

The canonical SMILES for 4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2,2-difluoro-1,3-dioxole is C=C/C=C\C1=C(C=C)OC(F)(F)O1.

What is the InChIKey of 4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2,2-difluoro-1,3-dioxole?

The InChIKey is NQKADZATUUWJKV-WAYWQWQTSA-N. The full InChI is InChI=1S/C9H8F2O2/c1-3-5-6-8-7(4-2)12-9(10,11)13-8/h3-6H,1-2H2/b6-5-.

What are the key properties of 4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2,2-difluoro-1,3-dioxole?

4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2,2-difluoro-1,3-dioxole has a molecular weight of 186.16 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2,2-difluoro-1,3-dioxole is sourced from PubChem (CID 135173921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135173921 — identifiers, structure, computed properties (public domain)

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