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

C16H19ClO3 — CID 14784681

IUPAC3-[1-(4-chlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
SMILESC=C(c1ccc(Cl)cc1)C1COC2(CCCCC2)OO1
InChIInChI=1S/C16H19ClO3/c1-12(13-5-7-14(17)8-6-13)15-11-18-16(20-19-15)9-3-2-4-10-16/h5-8,15H,1-4,9-11H2
InChIKeyIOZSFHGACKDNAU-UHFFFAOYSA-N
MW294.78 g/mol
LogP4.36
Rot. Bonds2

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

3-[1-(4-chlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane (PubChem CID 14784681) has the molecular formula C16H19ClO3 and a molecular weight of 294.78 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
PubChem CID14784681
Molecular FormulaC16H19ClO3
Molecular Weight294.78 g/mol
Exact Mass294.10
IUPAC Name3-[1-(4-chlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
SMILESC=C(c1ccc(Cl)cc1)C1COC2(CCCCC2)OO1
InChIInChI=1S/C16H19ClO3/c1-12(13-5-7-14(17)8-6-13)15-11-18-16(20-19-15)9-3-2-4-10-16/h5-8,15H,1-4,9-11H2
InChIKeyIOZSFHGACKDNAU-UHFFFAOYSA-N
XLogP4.36
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 54.36
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-chlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The IUPAC name of 3-[1-(4-chlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane (CID 14784681) is 3-[1-(4-chlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane.
What is the SMILES notation for 3-[1-(4-chlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The canonical SMILES for 3-[1-(4-chlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane is C=C(c1ccc(Cl)cc1)C1COC2(CCCCC2)OO1.
What is the InChIKey of 3-[1-(4-chlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The InChIKey is IOZSFHGACKDNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO3/c1-12(13-5-7-14(17)8-6-13)15-11-18-16(20-19-15)9-3-2-4-10-16/h5-8,15H,1-4,9-11H2.
What are the key properties of 3-[1-(4-chlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
3-[1-(4-chlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane has a molecular weight of 294.78 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane is sourced from PubChem (CID 14784681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).