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

C24H34O3 — CID 131737661

IUPAC3-[2-(4-cyclooctylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
SMILESC(=CC1COC2(CCCCC2)OO1)c1ccc(C2CCCCCCC2)cc1
InChIInChI=1S/C24H34O3/c1-2-5-9-21(10-6-3-1)22-14-11-20(12-15-22)13-16-23-19-25-24(27-26-23)17-7-4-8-18-24/h11-16,21,23H,1-10,17-19H2
InChIKeyTWPUXLGOCMUJOF-UHFFFAOYSA-N
MW370.53 g/mol
LogP6.54
Rot. Bonds3

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

3-[2-(4-cyclooctylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane (PubChem CID 131737661) has the molecular formula C24H34O3 and a molecular weight of 370.53 g/mol. Its IUPAC name is 3-[2-(4-cyclooctylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[2-(4-cyclooctylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
PubChem CID131737661
Molecular FormulaC24H34O3
Molecular Weight370.53 g/mol
Exact Mass370.25
IUPAC Name3-[2-(4-cyclooctylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
SMILESC(=CC1COC2(CCCCC2)OO1)c1ccc(C2CCCCCCC2)cc1
InChIInChI=1S/C24H34O3/c1-2-5-9-21(10-6-3-1)22-14-11-20(12-15-22)13-16-23-19-25-24(27-26-23)17-7-4-8-18-24/h11-16,21,23H,1-10,17-19H2
InChIKeyTWPUXLGOCMUJOF-UHFFFAOYSA-N
XLogP6.54
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.53
LogP ≤ 56.54
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-cyclooctylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The IUPAC name of 3-[2-(4-cyclooctylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane (CID 131737661) is 3-[2-(4-cyclooctylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane.
What is the SMILES notation for 3-[2-(4-cyclooctylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The canonical SMILES for 3-[2-(4-cyclooctylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane is C(=CC1COC2(CCCCC2)OO1)c1ccc(C2CCCCCCC2)cc1.
What is the InChIKey of 3-[2-(4-cyclooctylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The InChIKey is TWPUXLGOCMUJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O3/c1-2-5-9-21(10-6-3-1)22-14-11-20(12-15-22)13-16-23-19-25-24(27-26-23)17-7-4-8-18-24/h11-16,21,23H,1-10,17-19H2.
What are the key properties of 3-[2-(4-cyclooctylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
3-[2-(4-cyclooctylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane has a molecular weight of 370.53 g/mol, XLogP of 6.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-cyclooctylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane is sourced from PubChem (CID 131737661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).