3-bromo-1-pentan-2-yloxyspiro[3.5]nonane

C14H25BrO — CID 102988701

IUPAC3-bromo-1-pentan-2-yloxyspiro[3.5]nonane
SMILESCCCC(C)OC1CC(Br)C12CCCCC2
InChIInChI=1S/C14H25BrO/c1-3-7-11(2)16-13-10-12(15)14(13)8-5-4-6-9-14/h11-13H,3-10H2,1-2H3
InChIKeyXBDILJNDSDWUKC-UHFFFAOYSA-N
MW289.26 g/mol
LogP4.68
Rot. Bonds4

About 3-bromo-1-pentan-2-yloxyspiro[3.5]nonane

3-bromo-1-pentan-2-yloxyspiro[3.5]nonane (PubChem CID 102988701) has the molecular formula C14H25BrO and a molecular weight of 289.26 g/mol. Its IUPAC name is 3-bromo-1-pentan-2-yloxyspiro[3.5]nonane.

Molecular Properties

Compound Name3-bromo-1-pentan-2-yloxyspiro[3.5]nonane
PubChem CID102988701
Molecular FormulaC14H25BrO
Molecular Weight289.26 g/mol
Exact Mass288.11
IUPAC Name3-bromo-1-pentan-2-yloxyspiro[3.5]nonane
SMILESCCCC(C)OC1CC(Br)C12CCCCC2
InChIInChI=1S/C14H25BrO/c1-3-7-11(2)16-13-10-12(15)14(13)8-5-4-6-9-14/h11-13H,3-10H2,1-2H3
InChIKeyXBDILJNDSDWUKC-UHFFFAOYSA-N
XLogP4.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 54.68
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-(Bromomethyl)-2-oxaspiro(4.5)decane
CID 86015011
7-(Bromomethyl)-6-oxaspiro(3.5)nonane
CID 131585946
3-Bromo-1-(2,2,2-trifluoroethoxy)spiro[3.5]nonane
CID 66345506
3-Bromo-1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.5]nonane
CID 66359302
3-Bromo-1-(2,2-difluoroethoxy)spiro[3.5]nonane
CID 82009792
3-Bromo-1-(4,4,4-trifluorobutoxy)spiro[3.5]nonane
CID 82795387
3-Bromo-1-(3,3,3-trifluoropropoxy)spiro[3.5]nonane
CID 82956683
3-Bromo-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)spiro[3.5]nonane
CID 102723537
1-Bromo-3-(bromomethyl)-2-oxaspiro[4.5]decane
CID 11723010
2-(7-Bromo-2,2-dimethylheptyl)oxane
CID 66616986
2-(5-Bromo-2,2-dimethylpentyl)oxane
CID 66617081
2-(6-Bromo-2,2-dimethylhexyl)oxane
CID 69790276

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-pentan-2-yloxyspiro[3.5]nonane?
The IUPAC name of 3-bromo-1-pentan-2-yloxyspiro[3.5]nonane (CID 102988701) is 3-bromo-1-pentan-2-yloxyspiro[3.5]nonane.
What is the SMILES notation for 3-bromo-1-pentan-2-yloxyspiro[3.5]nonane?
The canonical SMILES for 3-bromo-1-pentan-2-yloxyspiro[3.5]nonane is CCCC(C)OC1CC(Br)C12CCCCC2.
What is the InChIKey of 3-bromo-1-pentan-2-yloxyspiro[3.5]nonane?
The InChIKey is XBDILJNDSDWUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrO/c1-3-7-11(2)16-13-10-12(15)14(13)8-5-4-6-9-14/h11-13H,3-10H2,1-2H3.
What are the key properties of 3-bromo-1-pentan-2-yloxyspiro[3.5]nonane?
3-bromo-1-pentan-2-yloxyspiro[3.5]nonane has a molecular weight of 289.26 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-pentan-2-yloxyspiro[3.5]nonane is sourced from PubChem (CID 102988701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).