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

C9H8F2O2 — CID 135173921

IUPAC4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2,2-difluoro-1,3-dioxole
SMILESC=C/C=C\C1=C(C=C)OC(F)(F)O1
InChIInChI=1S/C9H8F2O2/c1-3-5-6-8-7(4-2)12-9(10,11)13-8/h3-6H,1-2H2/b6-5-
InChIKeyNQKADZATUUWJKV-WAYWQWQTSA-N
MW186.16 g/mol
LogP2.72
Rot. Bonds3

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 Name4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2,2-difluoro-1,3-dioxole
PubChem CID135173921
Molecular FormulaC9H8F2O2
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2,2-difluoro-1,3-dioxole
SMILESC=C/C=C\C1=C(C=C)OC(F)(F)O1
InChIInChI=1S/C9H8F2O2/c1-3-5-6-8-7(4-2)12-9(10,11)13-8/h3-6H,1-2H2/b6-5-
InChIKeyNQKADZATUUWJKV-WAYWQWQTSA-N
XLogP2.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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).