3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecane

C16H20O3 — CID 14784677

IUPAC3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecane
SMILESC=C(c1ccccc1)C1COC2(CCCCC2)OO1
InChIInChI=1S/C16H20O3/c1-13(14-8-4-2-5-9-14)15-12-17-16(19-18-15)10-6-3-7-11-16/h2,4-5,8-9,15H,1,3,6-7,10-12H2
InChIKeyCHBYTWLEFBPGMU-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.71
Rot. Bonds2

About 3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecane

3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecane (PubChem CID 14784677) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecane.

Molecular Properties

Compound Name3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecane
PubChem CID14784677
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecane
SMILESC=C(c1ccccc1)C1COC2(CCCCC2)OO1
InChIInChI=1S/C16H20O3/c1-13(14-8-4-2-5-9-14)15-12-17-16(19-18-15)10-6-3-7-11-16/h2,4-5,8-9,15H,1,3,6-7,10-12H2
InChIKeyCHBYTWLEFBPGMU-UHFFFAOYSA-N
XLogP3.71
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.71
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-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecane?
The IUPAC name of 3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecane (CID 14784677) is 3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecane.
What is the SMILES notation for 3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecane?
The canonical SMILES for 3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecane is C=C(c1ccccc1)C1COC2(CCCCC2)OO1.
What is the InChIKey of 3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecane?
The InChIKey is CHBYTWLEFBPGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-13(14-8-4-2-5-9-14)15-12-17-16(19-18-15)10-6-3-7-11-16/h2,4-5,8-9,15H,1,3,6-7,10-12H2.
What are the key properties of 3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecane?
3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecane has a molecular weight of 260.33 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecane is sourced from PubChem (CID 14784677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).