4-(bromomethyl)-1,5,7-trioxaspiro[5.5]undecane

C9H15BrO3 — CID 139830701

IUPAC4-(bromomethyl)-1,5,7-trioxaspiro[5.5]undecane
SMILESBrCC1CCOC2(CCCCO2)O1
InChIInChI=1S/C9H15BrO3/c10-7-8-3-6-12-9(13-8)4-1-2-5-11-9/h8H,1-7H2
InChIKeyMDTMNQXXMWRHOF-UHFFFAOYSA-N
MW251.12 g/mol
LogP2.04
Rot. Bonds1

About 4-(bromomethyl)-1,5,7-trioxaspiro[5.5]undecane

4-(bromomethyl)-1,5,7-trioxaspiro[5.5]undecane (PubChem CID 139830701) has the molecular formula C9H15BrO3 and a molecular weight of 251.12 g/mol. Its IUPAC name is 4-(bromomethyl)-1,5,7-trioxaspiro[5.5]undecane.

Molecular Properties

Compound Name4-(bromomethyl)-1,5,7-trioxaspiro[5.5]undecane
PubChem CID139830701
Molecular FormulaC9H15BrO3
Molecular Weight251.12 g/mol
Exact Mass250.02
IUPAC Name4-(bromomethyl)-1,5,7-trioxaspiro[5.5]undecane
SMILESBrCC1CCOC2(CCCCO2)O1
InChIInChI=1S/C9H15BrO3/c10-7-8-3-6-12-9(13-8)4-1-2-5-11-9/h8H,1-7H2
InChIKeyMDTMNQXXMWRHOF-UHFFFAOYSA-N
XLogP2.04
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.12
LogP ≤ 52.04
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 4-(bromomethyl)-1,5,7-trioxaspiro[5.5]undecane?
The IUPAC name of 4-(bromomethyl)-1,5,7-trioxaspiro[5.5]undecane (CID 139830701) is 4-(bromomethyl)-1,5,7-trioxaspiro[5.5]undecane.
What is the SMILES notation for 4-(bromomethyl)-1,5,7-trioxaspiro[5.5]undecane?
The canonical SMILES for 4-(bromomethyl)-1,5,7-trioxaspiro[5.5]undecane is BrCC1CCOC2(CCCCO2)O1.
What is the InChIKey of 4-(bromomethyl)-1,5,7-trioxaspiro[5.5]undecane?
The InChIKey is MDTMNQXXMWRHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrO3/c10-7-8-3-6-12-9(13-8)4-1-2-5-11-9/h8H,1-7H2.
What are the key properties of 4-(bromomethyl)-1,5,7-trioxaspiro[5.5]undecane?
4-(bromomethyl)-1,5,7-trioxaspiro[5.5]undecane has a molecular weight of 251.12 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1,5,7-trioxaspiro[5.5]undecane is sourced from PubChem (CID 139830701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).