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

C16H18Cl2O3 — CID 166631375

IUPAC3-[1-(3,4-dichlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
SMILESC=C(c1ccc(Cl)c(Cl)c1)C1COC2(CCCCC2)OO1
InChIInChI=1S/C16H18Cl2O3/c1-11(12-5-6-13(17)14(18)9-12)15-10-19-16(21-20-15)7-3-2-4-8-16/h5-6,9,15H,1-4,7-8,10H2
InChIKeyVKYDWUAAZIGKKO-UHFFFAOYSA-N
MW329.22 g/mol
LogP5.01
Rot. Bonds2

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

3-[1-(3,4-dichlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane (PubChem CID 166631375) has the molecular formula C16H18Cl2O3 and a molecular weight of 329.22 g/mol. Its IUPAC name is 3-[1-(3,4-dichlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[1-(3,4-dichlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
PubChem CID166631375
Molecular FormulaC16H18Cl2O3
Molecular Weight329.22 g/mol
Exact Mass328.06
IUPAC Name3-[1-(3,4-dichlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
SMILESC=C(c1ccc(Cl)c(Cl)c1)C1COC2(CCCCC2)OO1
InChIInChI=1S/C16H18Cl2O3/c1-11(12-5-6-13(17)14(18)9-12)15-10-19-16(21-20-15)7-3-2-4-8-16/h5-6,9,15H,1-4,7-8,10H2
InChIKeyVKYDWUAAZIGKKO-UHFFFAOYSA-N
XLogP5.01
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.22
LogP ≤ 55.01
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-(3,4-dichlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The IUPAC name of 3-[1-(3,4-dichlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane (CID 166631375) is 3-[1-(3,4-dichlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane.
What is the SMILES notation for 3-[1-(3,4-dichlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The canonical SMILES for 3-[1-(3,4-dichlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane is C=C(c1ccc(Cl)c(Cl)c1)C1COC2(CCCCC2)OO1.
What is the InChIKey of 3-[1-(3,4-dichlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The InChIKey is VKYDWUAAZIGKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2O3/c1-11(12-5-6-13(17)14(18)9-12)15-10-19-16(21-20-15)7-3-2-4-8-16/h5-6,9,15H,1-4,7-8,10H2.
What are the key properties of 3-[1-(3,4-dichlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
3-[1-(3,4-dichlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane has a molecular weight of 329.22 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dichlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane is sourced from PubChem (CID 166631375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).