2-[(2-bromo-4-methylphenoxy)methyl]-1-oxaspiro[4.5]decane

C17H23BrO2 — CID 102898163

IUPAC2-[(2-bromo-4-methylphenoxy)methyl]-1-oxaspiro[4.5]decane
SMILESCc1ccc(OCC2CCC3(CCCCC3)O2)c(Br)c1
InChIInChI=1S/C17H23BrO2/c1-13-5-6-16(15(18)11-13)19-12-14-7-10-17(20-14)8-3-2-4-9-17/h5-6,11,14H,2-4,7-10,12H2,1H3
InChIKeyVGMOMLDOAGXIJK-UHFFFAOYSA-N
MW339.27 g/mol
LogP5.02
Rot. Bonds3

About 2-[(2-bromo-4-methylphenoxy)methyl]-1-oxaspiro[4.5]decane

2-[(2-bromo-4-methylphenoxy)methyl]-1-oxaspiro[4.5]decane (PubChem CID 102898163) has the molecular formula C17H23BrO2 and a molecular weight of 339.27 g/mol. Its IUPAC name is 2-[(2-bromo-4-methylphenoxy)methyl]-1-oxaspiro[4.5]decane.

Molecular Properties

Compound Name2-[(2-bromo-4-methylphenoxy)methyl]-1-oxaspiro[4.5]decane
PubChem CID102898163
Molecular FormulaC17H23BrO2
Molecular Weight339.27 g/mol
Exact Mass338.09
IUPAC Name2-[(2-bromo-4-methylphenoxy)methyl]-1-oxaspiro[4.5]decane
SMILESCc1ccc(OCC2CCC3(CCCCC3)O2)c(Br)c1
InChIInChI=1S/C17H23BrO2/c1-13-5-6-16(15(18)11-13)19-12-14-7-10-17(20-14)8-3-2-4-9-17/h5-6,11,14H,2-4,7-10,12H2,1H3
InChIKeyVGMOMLDOAGXIJK-UHFFFAOYSA-N
XLogP5.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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

5-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
CID 102896216
2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane
CID 102898771
3-bromo-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
CID 102898227
2-[(5-bromo-2-methylphenoxy)methyl]-1-oxaspiro[4.4]nonane
CID 107284220
3-methyl-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline
CID 102896191
2-[(4-fluoro-2-methylphenoxy)methyl]-1-oxaspiro[4.4]nonane
CID 102901535
3-chloro-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline
CID 102896125
5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzonitrile
CID 102898035
5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzaldehyde
CID 102898194
5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
CID 102898225
(1S)-1-[3-methyl-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)phenyl]ethanol
CID 102898677
2-[[5-(bromomethyl)-2-methoxyphenoxy]methyl]-1-oxaspiro[4.4]nonane
CID 102898749

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-methylphenoxy)methyl]-1-oxaspiro[4.5]decane?
The IUPAC name of 2-[(2-bromo-4-methylphenoxy)methyl]-1-oxaspiro[4.5]decane (CID 102898163) is 2-[(2-bromo-4-methylphenoxy)methyl]-1-oxaspiro[4.5]decane.
What is the SMILES notation for 2-[(2-bromo-4-methylphenoxy)methyl]-1-oxaspiro[4.5]decane?
The canonical SMILES for 2-[(2-bromo-4-methylphenoxy)methyl]-1-oxaspiro[4.5]decane is Cc1ccc(OCC2CCC3(CCCCC3)O2)c(Br)c1.
What is the InChIKey of 2-[(2-bromo-4-methylphenoxy)methyl]-1-oxaspiro[4.5]decane?
The InChIKey is VGMOMLDOAGXIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO2/c1-13-5-6-16(15(18)11-13)19-12-14-7-10-17(20-14)8-3-2-4-9-17/h5-6,11,14H,2-4,7-10,12H2,1H3.
What are the key properties of 2-[(2-bromo-4-methylphenoxy)methyl]-1-oxaspiro[4.5]decane?
2-[(2-bromo-4-methylphenoxy)methyl]-1-oxaspiro[4.5]decane has a molecular weight of 339.27 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-methylphenoxy)methyl]-1-oxaspiro[4.5]decane is sourced from PubChem (CID 102898163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).