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

C18H25BrO — CID 66344194

IUPAC3-bromo-1-(2,3-dimethylphenoxy)spiro[3.6]decane
SMILESCc1cccc(OC2CC(Br)C23CCCCCC3)c1C
InChIInChI=1S/C18H25BrO/c1-13-8-7-9-15(14(13)2)20-17-12-16(19)18(17)10-5-3-4-6-11-18/h7-9,16-17H,3-6,10-12H2,1-2H3
InChIKeyMYRGNIFGPGNAJG-UHFFFAOYSA-N
MW337.30 g/mol
LogP5.56
Rot. Bonds2

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

3-bromo-1-(2,3-dimethylphenoxy)spiro[3.6]decane (PubChem CID 66344194) has the molecular formula C18H25BrO and a molecular weight of 337.30 g/mol. Its IUPAC name is 3-bromo-1-(2,3-dimethylphenoxy)spiro[3.6]decane.

Molecular Properties

Compound Name3-bromo-1-(2,3-dimethylphenoxy)spiro[3.6]decane
PubChem CID66344194
Molecular FormulaC18H25BrO
Molecular Weight337.30 g/mol
Exact Mass336.11
IUPAC Name3-bromo-1-(2,3-dimethylphenoxy)spiro[3.6]decane
SMILESCc1cccc(OC2CC(Br)C23CCCCCC3)c1C
InChIInChI=1S/C18H25BrO/c1-13-8-7-9-15(14(13)2)20-17-12-16(19)18(17)10-5-3-4-6-11-18/h7-9,16-17H,3-6,10-12H2,1-2H3
InChIKeyMYRGNIFGPGNAJG-UHFFFAOYSA-N
XLogP5.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.30
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2,3-dimethylphenoxy)spiro[3.6]decane?
The IUPAC name of 3-bromo-1-(2,3-dimethylphenoxy)spiro[3.6]decane (CID 66344194) is 3-bromo-1-(2,3-dimethylphenoxy)spiro[3.6]decane.
What is the SMILES notation for 3-bromo-1-(2,3-dimethylphenoxy)spiro[3.6]decane?
The canonical SMILES for 3-bromo-1-(2,3-dimethylphenoxy)spiro[3.6]decane is Cc1cccc(OC2CC(Br)C23CCCCCC3)c1C.
What is the InChIKey of 3-bromo-1-(2,3-dimethylphenoxy)spiro[3.6]decane?
The InChIKey is MYRGNIFGPGNAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrO/c1-13-8-7-9-15(14(13)2)20-17-12-16(19)18(17)10-5-3-4-6-11-18/h7-9,16-17H,3-6,10-12H2,1-2H3.
What are the key properties of 3-bromo-1-(2,3-dimethylphenoxy)spiro[3.6]decane?
3-bromo-1-(2,3-dimethylphenoxy)spiro[3.6]decane has a molecular weight of 337.30 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2,3-dimethylphenoxy)spiro[3.6]decane is sourced from PubChem (CID 66344194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).