9-(4-bromo-3,5-dimethylphenoxy)-6-oxaspiro[4.5]decane

C17H23BrO2 — CID 107723955

IUPAC9-(4-bromo-3,5-dimethylphenoxy)-6-oxaspiro[4.5]decane
SMILESCc1cc(OC2CCOC3(CCCC3)C2)cc(C)c1Br
InChIInChI=1S/C17H23BrO2/c1-12-9-15(10-13(2)16(12)18)20-14-5-8-19-17(11-14)6-3-4-7-17/h9-10,14H,3-8,11H2,1-2H3
InChIKeyMHXPJXDMSAVMMR-UHFFFAOYSA-N
MW339.27 g/mol
LogP4.94
Rot. Bonds2

About 9-(4-bromo-3,5-dimethylphenoxy)-6-oxaspiro[4.5]decane

9-(4-bromo-3,5-dimethylphenoxy)-6-oxaspiro[4.5]decane (PubChem CID 107723955) has the molecular formula C17H23BrO2 and a molecular weight of 339.27 g/mol. Its IUPAC name is 9-(4-bromo-3,5-dimethylphenoxy)-6-oxaspiro[4.5]decane.

Molecular Properties

Compound Name9-(4-bromo-3,5-dimethylphenoxy)-6-oxaspiro[4.5]decane
PubChem CID107723955
Molecular FormulaC17H23BrO2
Molecular Weight339.27 g/mol
Exact Mass338.09
IUPAC Name9-(4-bromo-3,5-dimethylphenoxy)-6-oxaspiro[4.5]decane
SMILESCc1cc(OC2CCOC3(CCCC3)C2)cc(C)c1Br
InChIInChI=1S/C17H23BrO2/c1-12-9-15(10-13(2)16(12)18)20-14-5-8-19-17(11-14)6-3-4-7-17/h9-10,14H,3-8,11H2,1-2H3
InChIKeyMHXPJXDMSAVMMR-UHFFFAOYSA-N
XLogP4.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-4-(5-oxaspiro[3.5]nonan-8-yloxy)aniline
CID 79905115
9-(5-bromo-2-methylphenoxy)-6-oxaspiro[4.5]decane
CID 107284316
4-(4-methylphenoxy)-1-oxaspiro[5.5]undecane
CID 79923185
4-(4-bromo-2-methylphenoxy)-1-oxaspiro[5.5]undecane
CID 79906041
8-(3-bromophenoxy)-5-oxaspiro[3.5]nonane
CID 79906398
2,5-dimethyl-4-(5-oxaspiro[3.5]nonan-8-yloxy)aniline
CID 79904915
4-(1-oxaspiro[5.5]undecan-4-yloxy)aniline
CID 79904831
N-methyl-4-(6-oxaspiro[4.5]decan-9-yloxy)aniline
CID 79911910
3-(1-oxaspiro[5.5]undecan-4-yloxy)aniline
CID 79904555
3-(4-bromo-3,5-dimethylphenoxy)-1-methylcyclopentan-1-ol
CID 86697223
(3R)-3-(4-bromo-3,5-dimethylphenoxy)oxolane;(3S)-oxolan-3-ol
CID 159598588
9-(2-bromophenoxy)-6-oxaspiro[4.5]decane
CID 79905452

Frequently Asked Questions

What is the IUPAC name of 9-(4-bromo-3,5-dimethylphenoxy)-6-oxaspiro[4.5]decane?
The IUPAC name of 9-(4-bromo-3,5-dimethylphenoxy)-6-oxaspiro[4.5]decane (CID 107723955) is 9-(4-bromo-3,5-dimethylphenoxy)-6-oxaspiro[4.5]decane.
What is the SMILES notation for 9-(4-bromo-3,5-dimethylphenoxy)-6-oxaspiro[4.5]decane?
The canonical SMILES for 9-(4-bromo-3,5-dimethylphenoxy)-6-oxaspiro[4.5]decane is Cc1cc(OC2CCOC3(CCCC3)C2)cc(C)c1Br.
What is the InChIKey of 9-(4-bromo-3,5-dimethylphenoxy)-6-oxaspiro[4.5]decane?
The InChIKey is MHXPJXDMSAVMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO2/c1-12-9-15(10-13(2)16(12)18)20-14-5-8-19-17(11-14)6-3-4-7-17/h9-10,14H,3-8,11H2,1-2H3.
What are the key properties of 9-(4-bromo-3,5-dimethylphenoxy)-6-oxaspiro[4.5]decane?
9-(4-bromo-3,5-dimethylphenoxy)-6-oxaspiro[4.5]decane has a molecular weight of 339.27 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-bromo-3,5-dimethylphenoxy)-6-oxaspiro[4.5]decane is sourced from PubChem (CID 107723955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).