7-(bromomethyl)-3-methyl-1,4,6-trioxaspiro[4.4]nonane

C8H13BrO3 — CID 71333715

IUPAC7-(bromomethyl)-3-methyl-1,4,6-trioxaspiro[4.4]nonane
SMILESCC1COC2(CCC(CBr)O2)O1
InChIInChI=1S/C8H13BrO3/c1-6-5-10-8(11-6)3-2-7(4-9)12-8/h6-7H,2-5H2,1H3
InChIKeyCTXWCJRLACDITE-UHFFFAOYSA-N
MW237.09 g/mol
LogP1.65
Rot. Bonds1

About 7-(bromomethyl)-3-methyl-1,4,6-trioxaspiro[4.4]nonane

7-(bromomethyl)-3-methyl-1,4,6-trioxaspiro[4.4]nonane (PubChem CID 71333715) has the molecular formula C8H13BrO3 and a molecular weight of 237.09 g/mol. Its IUPAC name is 7-(bromomethyl)-3-methyl-1,4,6-trioxaspiro[4.4]nonane.

Molecular Properties

Compound Name7-(bromomethyl)-3-methyl-1,4,6-trioxaspiro[4.4]nonane
PubChem CID71333715
Molecular FormulaC8H13BrO3
Molecular Weight237.09 g/mol
Exact Mass236.00
IUPAC Name7-(bromomethyl)-3-methyl-1,4,6-trioxaspiro[4.4]nonane
SMILESCC1COC2(CCC(CBr)O2)O1
InChIInChI=1S/C8H13BrO3/c1-6-5-10-8(11-6)3-2-7(4-9)12-8/h6-7H,2-5H2,1H3
InChIKeyCTXWCJRLACDITE-UHFFFAOYSA-N
XLogP1.65
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.09
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 7-(bromomethyl)-3-methyl-1,4,6-trioxaspiro[4.4]nonane?
The IUPAC name of 7-(bromomethyl)-3-methyl-1,4,6-trioxaspiro[4.4]nonane (CID 71333715) is 7-(bromomethyl)-3-methyl-1,4,6-trioxaspiro[4.4]nonane.
What is the SMILES notation for 7-(bromomethyl)-3-methyl-1,4,6-trioxaspiro[4.4]nonane?
The canonical SMILES for 7-(bromomethyl)-3-methyl-1,4,6-trioxaspiro[4.4]nonane is CC1COC2(CCC(CBr)O2)O1.
What is the InChIKey of 7-(bromomethyl)-3-methyl-1,4,6-trioxaspiro[4.4]nonane?
The InChIKey is CTXWCJRLACDITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO3/c1-6-5-10-8(11-6)3-2-7(4-9)12-8/h6-7H,2-5H2,1H3.
What are the key properties of 7-(bromomethyl)-3-methyl-1,4,6-trioxaspiro[4.4]nonane?
7-(bromomethyl)-3-methyl-1,4,6-trioxaspiro[4.4]nonane has a molecular weight of 237.09 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(bromomethyl)-3-methyl-1,4,6-trioxaspiro[4.4]nonane is sourced from PubChem (CID 71333715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).