3-(4-fluorophenyl)-3-methoxy-1,2-dioxaspiro[5.5]undec-4-ene

C16H19FO3 — CID 10540556

IUPAC3-(4-fluorophenyl)-3-methoxy-1,2-dioxaspiro[5.5]undec-4-ene
SMILESCOC1(c2ccc(F)cc2)C=CC2(CCCCC2)OO1
InChIInChI=1S/C16H19FO3/c1-18-16(13-5-7-14(17)8-6-13)12-11-15(19-20-16)9-3-2-4-10-15/h5-8,11-12H,2-4,9-10H2,1H3
InChIKeyYAEFRMSXQCUHCK-UHFFFAOYSA-N
MW278.32 g/mol
LogP3.85
Rot. Bonds2

About 3-(4-fluorophenyl)-3-methoxy-1,2-dioxaspiro[5.5]undec-4-ene

3-(4-fluorophenyl)-3-methoxy-1,2-dioxaspiro[5.5]undec-4-ene (PubChem CID 10540556) has the molecular formula C16H19FO3 and a molecular weight of 278.32 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-methoxy-1,2-dioxaspiro[5.5]undec-4-ene.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-methoxy-1,2-dioxaspiro[5.5]undec-4-ene
PubChem CID10540556
Molecular FormulaC16H19FO3
Molecular Weight278.32 g/mol
Exact Mass278.13
IUPAC Name3-(4-fluorophenyl)-3-methoxy-1,2-dioxaspiro[5.5]undec-4-ene
SMILESCOC1(c2ccc(F)cc2)C=CC2(CCCCC2)OO1
InChIInChI=1S/C16H19FO3/c1-18-16(13-5-7-14(17)8-6-13)12-11-15(19-20-16)9-3-2-4-10-15/h5-8,11-12H,2-4,9-10H2,1H3
InChIKeyYAEFRMSXQCUHCK-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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 3-(4-fluorophenyl)-3-methoxy-1,2-dioxaspiro[5.5]undec-4-ene 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-(4-fluorophenyl)-3-methoxy-1,2-dioxaspiro[5.5]undec-4-ene?
The IUPAC name of 3-(4-fluorophenyl)-3-methoxy-1,2-dioxaspiro[5.5]undec-4-ene (CID 10540556) is 3-(4-fluorophenyl)-3-methoxy-1,2-dioxaspiro[5.5]undec-4-ene.
What is the SMILES notation for 3-(4-fluorophenyl)-3-methoxy-1,2-dioxaspiro[5.5]undec-4-ene?
The canonical SMILES for 3-(4-fluorophenyl)-3-methoxy-1,2-dioxaspiro[5.5]undec-4-ene is COC1(c2ccc(F)cc2)C=CC2(CCCCC2)OO1.
What is the InChIKey of 3-(4-fluorophenyl)-3-methoxy-1,2-dioxaspiro[5.5]undec-4-ene?
The InChIKey is YAEFRMSXQCUHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO3/c1-18-16(13-5-7-14(17)8-6-13)12-11-15(19-20-16)9-3-2-4-10-15/h5-8,11-12H,2-4,9-10H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-3-methoxy-1,2-dioxaspiro[5.5]undec-4-ene?
3-(4-fluorophenyl)-3-methoxy-1,2-dioxaspiro[5.5]undec-4-ene 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-(4-fluorophenyl)-3-methoxy-1,2-dioxaspiro[5.5]undec-4-ene is sourced from PubChem (CID 10540556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).