3-[1-(4-chlorophenyl)ethenyl]-9-methyl-1,2,5-trioxaspiro[5.5]undecane

C17H21ClO3 — CID 21037418

IUPAC3-[1-(4-chlorophenyl)ethenyl]-9-methyl-1,2,5-trioxaspiro[5.5]undecane
SMILESC=C(c1ccc(Cl)cc1)C1COC2(CCC(C)CC2)OO1
InChIInChI=1S/C17H21ClO3/c1-12-7-9-17(10-8-12)19-11-16(20-21-17)13(2)14-3-5-15(18)6-4-14/h3-6,12,16H,2,7-11H2,1H3
InChIKeyWGCTXLLLFIKZMO-UHFFFAOYSA-N
MW308.80 g/mol
LogP4.61
Rot. Bonds2

About 3-[1-(4-chlorophenyl)ethenyl]-9-methyl-1,2,5-trioxaspiro[5.5]undecane

3-[1-(4-chlorophenyl)ethenyl]-9-methyl-1,2,5-trioxaspiro[5.5]undecane (PubChem CID 21037418) has the molecular formula C17H21ClO3 and a molecular weight of 308.80 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)ethenyl]-9-methyl-1,2,5-trioxaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)ethenyl]-9-methyl-1,2,5-trioxaspiro[5.5]undecane
PubChem CID21037418
Molecular FormulaC17H21ClO3
Molecular Weight308.80 g/mol
Exact Mass308.12
IUPAC Name3-[1-(4-chlorophenyl)ethenyl]-9-methyl-1,2,5-trioxaspiro[5.5]undecane
SMILESC=C(c1ccc(Cl)cc1)C1COC2(CCC(C)CC2)OO1
InChIInChI=1S/C17H21ClO3/c1-12-7-9-17(10-8-12)19-11-16(20-21-17)13(2)14-3-5-15(18)6-4-14/h3-6,12,16H,2,7-11H2,1H3
InChIKeyWGCTXLLLFIKZMO-UHFFFAOYSA-N
XLogP4.61
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.80
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[1-(4-chlorophenyl)ethenyl]-9-methyl-1,2,5-trioxaspiro[5.5]undecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)ethenyl]-9-methyl-1,2,5-trioxaspiro[5.5]undecane?
The IUPAC name of 3-[1-(4-chlorophenyl)ethenyl]-9-methyl-1,2,5-trioxaspiro[5.5]undecane (CID 21037418) is 3-[1-(4-chlorophenyl)ethenyl]-9-methyl-1,2,5-trioxaspiro[5.5]undecane.
What is the SMILES notation for 3-[1-(4-chlorophenyl)ethenyl]-9-methyl-1,2,5-trioxaspiro[5.5]undecane?
The canonical SMILES for 3-[1-(4-chlorophenyl)ethenyl]-9-methyl-1,2,5-trioxaspiro[5.5]undecane is C=C(c1ccc(Cl)cc1)C1COC2(CCC(C)CC2)OO1.
What is the InChIKey of 3-[1-(4-chlorophenyl)ethenyl]-9-methyl-1,2,5-trioxaspiro[5.5]undecane?
The InChIKey is WGCTXLLLFIKZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClO3/c1-12-7-9-17(10-8-12)19-11-16(20-21-17)13(2)14-3-5-15(18)6-4-14/h3-6,12,16H,2,7-11H2,1H3.
What are the key properties of 3-[1-(4-chlorophenyl)ethenyl]-9-methyl-1,2,5-trioxaspiro[5.5]undecane?
3-[1-(4-chlorophenyl)ethenyl]-9-methyl-1,2,5-trioxaspiro[5.5]undecane has a molecular weight of 308.80 g/mol, XLogP of 4.61, 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]-9-methyl-1,2,5-trioxaspiro[5.5]undecane is sourced from PubChem (CID 21037418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).