3-(2-bromo-4-methylphenoxy)spiro[3.6]decan-1-ol

C17H23BrO2 — CID 66367535

IUPAC3-(2-bromo-4-methylphenoxy)spiro[3.6]decan-1-ol
SMILESCc1ccc(OC2CC(O)C23CCCCCC3)c(Br)c1
InChIInChI=1S/C17H23BrO2/c1-12-6-7-14(13(18)10-12)20-16-11-15(19)17(16)8-4-2-3-5-9-17/h6-7,10,15-16,19H,2-5,8-9,11H2,1H3
InChIKeyMZEVRIBYZOQGHA-UHFFFAOYSA-N
MW339.27 g/mol
LogP4.61
Rot. Bonds2

About 3-(2-bromo-4-methylphenoxy)spiro[3.6]decan-1-ol

3-(2-bromo-4-methylphenoxy)spiro[3.6]decan-1-ol (PubChem CID 66367535) has the molecular formula C17H23BrO2 and a molecular weight of 339.27 g/mol. Its IUPAC name is 3-(2-bromo-4-methylphenoxy)spiro[3.6]decan-1-ol.

Molecular Properties

Compound Name3-(2-bromo-4-methylphenoxy)spiro[3.6]decan-1-ol
PubChem CID66367535
Molecular FormulaC17H23BrO2
Molecular Weight339.27 g/mol
Exact Mass338.09
IUPAC Name3-(2-bromo-4-methylphenoxy)spiro[3.6]decan-1-ol
SMILESCc1ccc(OC2CC(O)C23CCCCCC3)c(Br)c1
InChIInChI=1S/C17H23BrO2/c1-12-6-7-14(13(18)10-12)20-16-11-15(19)17(16)8-4-2-3-5-9-17/h6-7,10,15-16,19H,2-5,8-9,11H2,1H3
InChIKeyMZEVRIBYZOQGHA-UHFFFAOYSA-N
XLogP4.61
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-methylphenoxy)spiro[3.6]decan-1-ol?
The IUPAC name of 3-(2-bromo-4-methylphenoxy)spiro[3.6]decan-1-ol (CID 66367535) is 3-(2-bromo-4-methylphenoxy)spiro[3.6]decan-1-ol.
What is the SMILES notation for 3-(2-bromo-4-methylphenoxy)spiro[3.6]decan-1-ol?
The canonical SMILES for 3-(2-bromo-4-methylphenoxy)spiro[3.6]decan-1-ol is Cc1ccc(OC2CC(O)C23CCCCCC3)c(Br)c1.
What is the InChIKey of 3-(2-bromo-4-methylphenoxy)spiro[3.6]decan-1-ol?
The InChIKey is MZEVRIBYZOQGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO2/c1-12-6-7-14(13(18)10-12)20-16-11-15(19)17(16)8-4-2-3-5-9-17/h6-7,10,15-16,19H,2-5,8-9,11H2,1H3.
What are the key properties of 3-(2-bromo-4-methylphenoxy)spiro[3.6]decan-1-ol?
3-(2-bromo-4-methylphenoxy)spiro[3.6]decan-1-ol has a molecular weight of 339.27 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-methylphenoxy)spiro[3.6]decan-1-ol is sourced from PubChem (CID 66367535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).