3-[1-(4-fluorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane

C16H19FO3 — CID 14784680

IUPAC3-[1-(4-fluorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
SMILESC=C(c1ccc(F)cc1)C1COC2(CCCCC2)OO1
InChIInChI=1S/C16H19FO3/c1-12(13-5-7-14(17)8-6-13)15-11-18-16(20-19-15)9-3-2-4-10-16/h5-8,15H,1-4,9-11H2
InChIKeyDMAXMAMHIGDGTB-UHFFFAOYSA-N
MW278.32 g/mol
LogP3.85
Rot. Bonds2

About 3-[1-(4-fluorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane

3-[1-(4-fluorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane (PubChem CID 14784680) has the molecular formula C16H19FO3 and a molecular weight of 278.32 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
PubChem CID14784680
Molecular FormulaC16H19FO3
Molecular Weight278.32 g/mol
Exact Mass278.13
IUPAC Name3-[1-(4-fluorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
SMILESC=C(c1ccc(F)cc1)C1COC2(CCCCC2)OO1
InChIInChI=1S/C16H19FO3/c1-12(13-5-7-14(17)8-6-13)15-11-18-16(20-19-15)9-3-2-4-10-16/h5-8,15H,1-4,9-11H2
InChIKeyDMAXMAMHIGDGTB-UHFFFAOYSA-N
XLogP3.85
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[1-(4-fluorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The IUPAC name of 3-[1-(4-fluorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane (CID 14784680) is 3-[1-(4-fluorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane.
What is the SMILES notation for 3-[1-(4-fluorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The canonical SMILES for 3-[1-(4-fluorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane is C=C(c1ccc(F)cc1)C1COC2(CCCCC2)OO1.
What is the InChIKey of 3-[1-(4-fluorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The InChIKey is DMAXMAMHIGDGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO3/c1-12(13-5-7-14(17)8-6-13)15-11-18-16(20-19-15)9-3-2-4-10-16/h5-8,15H,1-4,9-11H2.
What are the key properties of 3-[1-(4-fluorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
3-[1-(4-fluorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane has a molecular weight of 278.32 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane is sourced from PubChem (CID 14784680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).