4-(4-bromo-2-methylphenoxy)-1-oxaspiro[5.5]undecane

C17H23BrO2 — CID 79906041

IUPAC4-(4-bromo-2-methylphenoxy)-1-oxaspiro[5.5]undecane
SMILESCc1cc(Br)ccc1OC1CCOC2(CCCCC2)C1
InChIInChI=1S/C17H23BrO2/c1-13-11-14(18)5-6-16(13)20-15-7-10-19-17(12-15)8-3-2-4-9-17/h5-6,11,15H,2-4,7-10,12H2,1H3
InChIKeyJSKDHOMRPSYQNP-UHFFFAOYSA-N
MW339.27 g/mol
LogP5.02
Rot. Bonds2

About 4-(4-bromo-2-methylphenoxy)-1-oxaspiro[5.5]undecane

4-(4-bromo-2-methylphenoxy)-1-oxaspiro[5.5]undecane (PubChem CID 79906041) has the molecular formula C17H23BrO2 and a molecular weight of 339.27 g/mol. Its IUPAC name is 4-(4-bromo-2-methylphenoxy)-1-oxaspiro[5.5]undecane.

Molecular Properties

Compound Name4-(4-bromo-2-methylphenoxy)-1-oxaspiro[5.5]undecane
PubChem CID79906041
Molecular FormulaC17H23BrO2
Molecular Weight339.27 g/mol
Exact Mass338.09
IUPAC Name4-(4-bromo-2-methylphenoxy)-1-oxaspiro[5.5]undecane
SMILESCc1cc(Br)ccc1OC1CCOC2(CCCCC2)C1
InChIInChI=1S/C17H23BrO2/c1-13-11-14(18)5-6-16(13)20-15-7-10-19-17(12-15)8-3-2-4-9-17/h5-6,11,15H,2-4,7-10,12H2,1H3
InChIKeyJSKDHOMRPSYQNP-UHFFFAOYSA-N
XLogP5.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.27
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9-(5-bromo-2-methylphenoxy)-6-oxaspiro[4.5]decane
CID 107284316
9-[4-bromo-2-(chloromethyl)phenoxy]-6-oxaspiro[4.5]decane
CID 79894152
1-[4-bromo-2-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]ethanamine
CID 102946379
5-bromo-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoic acid
CID 79905392
2,5-dimethyl-4-(5-oxaspiro[3.5]nonan-8-yloxy)aniline
CID 79904915
4-(2,3-dimethylphenoxy)-1-oxaspiro[5.5]undecane
CID 103432365
9-(4-bromo-3,5-dimethylphenoxy)-6-oxaspiro[4.5]decane
CID 107723955
5-bromo-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzenesulfonamide
CID 79900573
9-[2-bromo-4-(bromomethyl)phenoxy]-6-oxaspiro[4.5]decane
CID 79894468
5-bromo-2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)aniline
CID 79904366
9-(2-bromophenoxy)-6-oxaspiro[4.5]decane
CID 79905452
4-[2-(chloromethyl)-4-methylphenoxy]-1-oxaspiro[5.5]undecane
CID 79900246

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-methylphenoxy)-1-oxaspiro[5.5]undecane?
The IUPAC name of 4-(4-bromo-2-methylphenoxy)-1-oxaspiro[5.5]undecane (CID 79906041) is 4-(4-bromo-2-methylphenoxy)-1-oxaspiro[5.5]undecane.
What is the SMILES notation for 4-(4-bromo-2-methylphenoxy)-1-oxaspiro[5.5]undecane?
The canonical SMILES for 4-(4-bromo-2-methylphenoxy)-1-oxaspiro[5.5]undecane is Cc1cc(Br)ccc1OC1CCOC2(CCCCC2)C1.
What is the InChIKey of 4-(4-bromo-2-methylphenoxy)-1-oxaspiro[5.5]undecane?
The InChIKey is JSKDHOMRPSYQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO2/c1-13-11-14(18)5-6-16(13)20-15-7-10-19-17(12-15)8-3-2-4-9-17/h5-6,11,15H,2-4,7-10,12H2,1H3.
What are the key properties of 4-(4-bromo-2-methylphenoxy)-1-oxaspiro[5.5]undecane?
4-(4-bromo-2-methylphenoxy)-1-oxaspiro[5.5]undecane has a molecular weight of 339.27 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-methylphenoxy)-1-oxaspiro[5.5]undecane is sourced from PubChem (CID 79906041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).