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

C22H30O3 — CID 173241216

IUPAC3-[2-(4-cyclohexylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
SMILESC(=CC1COC2(CCCCC2)OO1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C22H30O3/c1-3-7-19(8-4-1)20-12-9-18(10-13-20)11-14-21-17-23-22(25-24-21)15-5-2-6-16-22/h9-14,19,21H,1-8,15-17H2
InChIKeyAIRKOCATLZUROH-UHFFFAOYSA-N
MW342.48 g/mol
LogP5.75
Rot. Bonds3

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

3-[2-(4-cyclohexylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane (PubChem CID 173241216) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is 3-[2-(4-cyclohexylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[2-(4-cyclohexylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
PubChem CID173241216
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name3-[2-(4-cyclohexylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
SMILESC(=CC1COC2(CCCCC2)OO1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C22H30O3/c1-3-7-19(8-4-1)20-12-9-18(10-13-20)11-14-21-17-23-22(25-24-21)15-5-2-6-16-22/h9-14,19,21H,1-8,15-17H2
InChIKeyAIRKOCATLZUROH-UHFFFAOYSA-N
XLogP5.75
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 55.75
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-[2-(4-cyclohexylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The IUPAC name of 3-[2-(4-cyclohexylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane (CID 173241216) is 3-[2-(4-cyclohexylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane.
What is the SMILES notation for 3-[2-(4-cyclohexylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The canonical SMILES for 3-[2-(4-cyclohexylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane is C(=CC1COC2(CCCCC2)OO1)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 3-[2-(4-cyclohexylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The InChIKey is AIRKOCATLZUROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O3/c1-3-7-19(8-4-1)20-12-9-18(10-13-20)11-14-21-17-23-22(25-24-21)15-5-2-6-16-22/h9-14,19,21H,1-8,15-17H2.
What are the key properties of 3-[2-(4-cyclohexylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
3-[2-(4-cyclohexylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane has a molecular weight of 342.48 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-cyclohexylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane is sourced from PubChem (CID 173241216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).