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

C16H17Cl3O3 — CID 166630715

IUPAC3-[1-(2,3,4-trichlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
SMILESC=C(c1ccc(Cl)c(Cl)c1Cl)C1COC2(CCCCC2)OO1
InChIInChI=1S/C16H17Cl3O3/c1-10(11-5-6-12(17)15(19)14(11)18)13-9-20-16(22-21-13)7-3-2-4-8-16/h5-6,13H,1-4,7-9H2
InChIKeyRLDOWKRZNDCKNI-UHFFFAOYSA-N
MW363.67 g/mol
LogP5.67
Rot. Bonds2

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

3-[1-(2,3,4-trichlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane (PubChem CID 166630715) has the molecular formula C16H17Cl3O3 and a molecular weight of 363.67 g/mol. Its IUPAC name is 3-[1-(2,3,4-trichlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[1-(2,3,4-trichlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
PubChem CID166630715
Molecular FormulaC16H17Cl3O3
Molecular Weight363.67 g/mol
Exact Mass362.02
IUPAC Name3-[1-(2,3,4-trichlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
SMILESC=C(c1ccc(Cl)c(Cl)c1Cl)C1COC2(CCCCC2)OO1
InChIInChI=1S/C16H17Cl3O3/c1-10(11-5-6-12(17)15(19)14(11)18)13-9-20-16(22-21-13)7-3-2-4-8-16/h5-6,13H,1-4,7-9H2
InChIKeyRLDOWKRZNDCKNI-UHFFFAOYSA-N
XLogP5.67
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.67
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,3,4-trichlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The IUPAC name of 3-[1-(2,3,4-trichlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane (CID 166630715) is 3-[1-(2,3,4-trichlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane.
What is the SMILES notation for 3-[1-(2,3,4-trichlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The canonical SMILES for 3-[1-(2,3,4-trichlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane is C=C(c1ccc(Cl)c(Cl)c1Cl)C1COC2(CCCCC2)OO1.
What is the InChIKey of 3-[1-(2,3,4-trichlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The InChIKey is RLDOWKRZNDCKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl3O3/c1-10(11-5-6-12(17)15(19)14(11)18)13-9-20-16(22-21-13)7-3-2-4-8-16/h5-6,13H,1-4,7-9H2.
What are the key properties of 3-[1-(2,3,4-trichlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
3-[1-(2,3,4-trichlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane has a molecular weight of 363.67 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,3,4-trichlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane is sourced from PubChem (CID 166630715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).