3-bromo-1-(2-methylpropoxy)spiro[3.4]octane

C12H21BrO — CID 66346348

IUPAC3-bromo-1-(2-methylpropoxy)spiro[3.4]octane
SMILESCC(C)COC1CC(Br)C12CCCC2
InChIInChI=1S/C12H21BrO/c1-9(2)8-14-11-7-10(13)12(11)5-3-4-6-12/h9-11H,3-8H2,1-2H3
InChIKeyJWMCXMBRQVUSIL-UHFFFAOYSA-N
MW261.20 g/mol
LogP3.76
Rot. Bonds3

About 3-bromo-1-(2-methylpropoxy)spiro[3.4]octane

3-bromo-1-(2-methylpropoxy)spiro[3.4]octane (PubChem CID 66346348) has the molecular formula C12H21BrO and a molecular weight of 261.20 g/mol. Its IUPAC name is 3-bromo-1-(2-methylpropoxy)spiro[3.4]octane.

Molecular Properties

Compound Name3-bromo-1-(2-methylpropoxy)spiro[3.4]octane
PubChem CID66346348
Molecular FormulaC12H21BrO
Molecular Weight261.20 g/mol
Exact Mass260.08
IUPAC Name3-bromo-1-(2-methylpropoxy)spiro[3.4]octane
SMILESCC(C)COC1CC(Br)C12CCCC2
InChIInChI=1S/C12H21BrO/c1-9(2)8-14-11-7-10(13)12(11)5-3-4-6-12/h9-11H,3-8H2,1-2H3
InChIKeyJWMCXMBRQVUSIL-UHFFFAOYSA-N
XLogP3.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-ethoxyspiro[3.4]octane
CID 66346132
3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.6]decane
CID 66345296
3-bromo-1-pentan-2-yloxyspiro[3.5]nonane
CID 102988701
3-bromo-1-(2-butoxyethoxy)spiro[3.4]octane
CID 66344695
3-bromo-1-(3,3,3-trifluoropropoxy)spiro[3.4]octane
CID 82956875
2-[(3-bromospiro[3.4]octan-1-yl)oxymethyl]oxolane
CID 66343412
4-[(3-bromospiro[3.5]nonan-1-yl)oxymethyl]oxane
CID 66343511
3-bromo-1-(4,4,4-trifluorobutoxy)spiro[3.5]nonane
CID 82795387
3-bromo-1-(2-methylbutan-2-yloxy)spiro[3.5]nonane
CID 66346170
3-bromo-1-[(4-chlorophenyl)methoxy]spiro[3.6]decane
CID 66343727
3-bromo-1-(4-butan-2-ylphenoxy)spiro[3.5]nonane
CID 107669392
3-bromo-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)spiro[3.5]nonane
CID 102723537

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2-methylpropoxy)spiro[3.4]octane?
The IUPAC name of 3-bromo-1-(2-methylpropoxy)spiro[3.4]octane (CID 66346348) is 3-bromo-1-(2-methylpropoxy)spiro[3.4]octane.
What is the SMILES notation for 3-bromo-1-(2-methylpropoxy)spiro[3.4]octane?
The canonical SMILES for 3-bromo-1-(2-methylpropoxy)spiro[3.4]octane is CC(C)COC1CC(Br)C12CCCC2.
What is the InChIKey of 3-bromo-1-(2-methylpropoxy)spiro[3.4]octane?
The InChIKey is JWMCXMBRQVUSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrO/c1-9(2)8-14-11-7-10(13)12(11)5-3-4-6-12/h9-11H,3-8H2,1-2H3.
What are the key properties of 3-bromo-1-(2-methylpropoxy)spiro[3.4]octane?
3-bromo-1-(2-methylpropoxy)spiro[3.4]octane has a molecular weight of 261.20 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-methylpropoxy)spiro[3.4]octane is sourced from PubChem (CID 66346348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).