3-bromo-1-(2-ethylphenoxy)spiro[3.6]decane

C18H25BrO — CID 66344082

IUPAC3-bromo-1-(2-ethylphenoxy)spiro[3.6]decane
SMILESCCc1ccccc1OC1CC(Br)C12CCCCCC2
InChIInChI=1S/C18H25BrO/c1-2-14-9-5-6-10-15(14)20-17-13-16(19)18(17)11-7-3-4-8-12-18/h5-6,9-10,16-17H,2-4,7-8,11-13H2,1H3
InChIKeyUNIUPCQOZRMDNZ-UHFFFAOYSA-N
MW337.30 g/mol
LogP5.50
Rot. Bonds3

About 3-bromo-1-(2-ethylphenoxy)spiro[3.6]decane

3-bromo-1-(2-ethylphenoxy)spiro[3.6]decane (PubChem CID 66344082) has the molecular formula C18H25BrO and a molecular weight of 337.30 g/mol. Its IUPAC name is 3-bromo-1-(2-ethylphenoxy)spiro[3.6]decane.

Molecular Properties

Compound Name3-bromo-1-(2-ethylphenoxy)spiro[3.6]decane
PubChem CID66344082
Molecular FormulaC18H25BrO
Molecular Weight337.30 g/mol
Exact Mass336.11
IUPAC Name3-bromo-1-(2-ethylphenoxy)spiro[3.6]decane
SMILESCCc1ccccc1OC1CC(Br)C12CCCCCC2
InChIInChI=1S/C18H25BrO/c1-2-14-9-5-6-10-15(14)20-17-13-16(19)18(17)11-7-3-4-8-12-18/h5-6,9-10,16-17H,2-4,7-8,11-13H2,1H3
InChIKeyUNIUPCQOZRMDNZ-UHFFFAOYSA-N
XLogP5.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.30
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethylphenoxy)spiro[3.5]nonan-1-amine
CID 66358870
3-chloro-1-(2-ethylphenoxy)spiro[3.6]decane
CID 66343872
3-chloro-1-(2-ethylphenoxy)spiro[3.4]octane
CID 66344289
3-bromo-1-(2-chlorophenoxy)spiro[3.5]nonane
CID 66344838
1-(3-bromo-2,2-diethylcyclobutyl)oxy-2-ethylbenzene
CID 66344287
3-bromo-1-(2,3-dimethylphenoxy)spiro[3.6]decane
CID 66344194
3-bromo-1-(2,3-difluorophenoxy)spiro[3.4]octane
CID 66343922
3-bromo-1-(2-methyl-3-nitrophenoxy)spiro[3.5]nonane
CID 66345775
3-bromo-1-[(2-fluorophenyl)methoxy]spiro[3.6]decane
CID 66345184
1-(3-bromocyclobutyl)oxy-2-ethylbenzene
CID 66344081
3-bromo-1-(2,5-dibromo-4-methoxyphenoxy)spiro[3.4]octane
CID 79403190
3-bromo-1-(4-chloro-2-methylphenoxy)spiro[3.6]decane
CID 66346111

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2-ethylphenoxy)spiro[3.6]decane?
The IUPAC name of 3-bromo-1-(2-ethylphenoxy)spiro[3.6]decane (CID 66344082) is 3-bromo-1-(2-ethylphenoxy)spiro[3.6]decane.
What is the SMILES notation for 3-bromo-1-(2-ethylphenoxy)spiro[3.6]decane?
The canonical SMILES for 3-bromo-1-(2-ethylphenoxy)spiro[3.6]decane is CCc1ccccc1OC1CC(Br)C12CCCCCC2.
What is the InChIKey of 3-bromo-1-(2-ethylphenoxy)spiro[3.6]decane?
The InChIKey is UNIUPCQOZRMDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrO/c1-2-14-9-5-6-10-15(14)20-17-13-16(19)18(17)11-7-3-4-8-12-18/h5-6,9-10,16-17H,2-4,7-8,11-13H2,1H3.
What are the key properties of 3-bromo-1-(2-ethylphenoxy)spiro[3.6]decane?
3-bromo-1-(2-ethylphenoxy)spiro[3.6]decane has a molecular weight of 337.30 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-ethylphenoxy)spiro[3.6]decane is sourced from PubChem (CID 66344082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).