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

C17H22O4 — CID 14784679

IUPAC3-[1-(4-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
SMILESC=C(c1ccc(OC)cc1)C1COC2(CCCCC2)OO1
InChIInChI=1S/C17H22O4/c1-13(14-6-8-15(18-2)9-7-14)16-12-19-17(21-20-16)10-4-3-5-11-17/h6-9,16H,1,3-5,10-12H2,2H3
InChIKeyQSCWMJVQKIDVTN-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.72
Rot. Bonds3

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

3-[1-(4-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane (PubChem CID 14784679) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[1-(4-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[1-(4-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
PubChem CID14784679
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name3-[1-(4-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
SMILESC=C(c1ccc(OC)cc1)C1COC2(CCCCC2)OO1
InChIInChI=1S/C17H22O4/c1-13(14-6-8-15(18-2)9-7-14)16-12-19-17(21-20-16)10-4-3-5-11-17/h6-9,16H,1,3-5,10-12H2,2H3
InChIKeyQSCWMJVQKIDVTN-UHFFFAOYSA-N
XLogP3.72
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The IUPAC name of 3-[1-(4-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane (CID 14784679) is 3-[1-(4-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane.
What is the SMILES notation for 3-[1-(4-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The canonical SMILES for 3-[1-(4-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane is C=C(c1ccc(OC)cc1)C1COC2(CCCCC2)OO1.
What is the InChIKey of 3-[1-(4-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The InChIKey is QSCWMJVQKIDVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-13(14-6-8-15(18-2)9-7-14)16-12-19-17(21-20-16)10-4-3-5-11-17/h6-9,16H,1,3-5,10-12H2,2H3.
What are the key properties of 3-[1-(4-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
3-[1-(4-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane has a molecular weight of 290.36 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane is sourced from PubChem (CID 14784679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).