3-bromo-1-(2-ethylcyclohexyl)oxyspiro[3.5]nonane

C17H29BrO — CID 66344665

IUPAC3-bromo-1-(2-ethylcyclohexyl)oxyspiro[3.5]nonane
SMILESCCC1CCCCC1OC1CC(Br)C12CCCCC2
InChIInChI=1S/C17H29BrO/c1-2-13-8-4-5-9-14(13)19-16-12-15(18)17(16)10-6-3-7-11-17/h13-16H,2-12H2,1H3
InChIKeyKLSQOQREEIXOGH-UHFFFAOYSA-N
MW329.32 g/mol
LogP5.46
Rot. Bonds3

About 3-bromo-1-(2-ethylcyclohexyl)oxyspiro[3.5]nonane

3-bromo-1-(2-ethylcyclohexyl)oxyspiro[3.5]nonane (PubChem CID 66344665) has the molecular formula C17H29BrO and a molecular weight of 329.32 g/mol. Its IUPAC name is 3-bromo-1-(2-ethylcyclohexyl)oxyspiro[3.5]nonane.

Molecular Properties

Compound Name3-bromo-1-(2-ethylcyclohexyl)oxyspiro[3.5]nonane
PubChem CID66344665
Molecular FormulaC17H29BrO
Molecular Weight329.32 g/mol
Exact Mass328.14
IUPAC Name3-bromo-1-(2-ethylcyclohexyl)oxyspiro[3.5]nonane
SMILESCCC1CCCCC1OC1CC(Br)C12CCCCC2
InChIInChI=1S/C17H29BrO/c1-2-13-8-4-5-9-14(13)19-16-12-15(18)17(16)10-6-3-7-11-17/h13-16H,2-12H2,1H3
InChIKeyKLSQOQREEIXOGH-UHFFFAOYSA-N
XLogP5.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.32
LogP ≤ 55.46
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-ethylcyclohexyl)oxyspiro[3.5]nonane?
The IUPAC name of 3-bromo-1-(2-ethylcyclohexyl)oxyspiro[3.5]nonane (CID 66344665) is 3-bromo-1-(2-ethylcyclohexyl)oxyspiro[3.5]nonane.
What is the SMILES notation for 3-bromo-1-(2-ethylcyclohexyl)oxyspiro[3.5]nonane?
The canonical SMILES for 3-bromo-1-(2-ethylcyclohexyl)oxyspiro[3.5]nonane is CCC1CCCCC1OC1CC(Br)C12CCCCC2.
What is the InChIKey of 3-bromo-1-(2-ethylcyclohexyl)oxyspiro[3.5]nonane?
The InChIKey is KLSQOQREEIXOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BrO/c1-2-13-8-4-5-9-14(13)19-16-12-15(18)17(16)10-6-3-7-11-17/h13-16H,2-12H2,1H3.
What are the key properties of 3-bromo-1-(2-ethylcyclohexyl)oxyspiro[3.5]nonane?
3-bromo-1-(2-ethylcyclohexyl)oxyspiro[3.5]nonane has a molecular weight of 329.32 g/mol, XLogP of 5.46, 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-ethylcyclohexyl)oxyspiro[3.5]nonane is sourced from PubChem (CID 66344665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).