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

C17H22O3 — CID 14784678

IUPAC3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
SMILESC=C(c1ccc(C)cc1)C1COC2(CCCCC2)OO1
InChIInChI=1S/C17H22O3/c1-13-6-8-15(9-7-13)14(2)16-12-18-17(20-19-16)10-4-3-5-11-17/h6-9,16H,2-5,10-12H2,1H3
InChIKeyVFVVAOMPQYIZPW-UHFFFAOYSA-N
MW274.36 g/mol
LogP4.02
Rot. Bonds2

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

3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane (PubChem CID 14784678) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
PubChem CID14784678
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
SMILESC=C(c1ccc(C)cc1)C1COC2(CCCCC2)OO1
InChIInChI=1S/C17H22O3/c1-13-6-8-15(9-7-13)14(2)16-12-18-17(20-19-16)10-4-3-5-11-17/h6-9,16H,2-5,10-12H2,1H3
InChIKeyVFVVAOMPQYIZPW-UHFFFAOYSA-N
XLogP4.02
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The IUPAC name of 3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane (CID 14784678) is 3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane.
What is the SMILES notation for 3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The canonical SMILES for 3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane is C=C(c1ccc(C)cc1)C1COC2(CCCCC2)OO1.
What is the InChIKey of 3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The InChIKey is VFVVAOMPQYIZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-13-6-8-15(9-7-13)14(2)16-12-18-17(20-19-16)10-4-3-5-11-17/h6-9,16H,2-5,10-12H2,1H3.
What are the key properties of 3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane has a molecular weight of 274.36 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane is sourced from PubChem (CID 14784678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).