3-(bromomethyl)-2-oxaspiro[4.5]decane

C10H17BrO — CID 86015011

IUPAC3-(bromomethyl)-2-oxaspiro[4.5]decane
SMILESBrCC1CC2(CCCCC2)CO1
InChIInChI=1S/C10H17BrO/c11-7-9-6-10(8-12-9)4-2-1-3-5-10/h9H,1-8H2
InChIKeyPTRHQEJVWWNBCP-UHFFFAOYSA-N
MW233.15 g/mol
LogP3.12
Rot. Bonds1

About 3-(bromomethyl)-2-oxaspiro[4.5]decane

3-(bromomethyl)-2-oxaspiro[4.5]decane (PubChem CID 86015011) has the molecular formula C10H17BrO and a molecular weight of 233.15 g/mol. Its IUPAC name is 3-(bromomethyl)-2-oxaspiro[4.5]decane.

Molecular Properties

Compound Name3-(bromomethyl)-2-oxaspiro[4.5]decane
PubChem CID86015011
Molecular FormulaC10H17BrO
Molecular Weight233.15 g/mol
Exact Mass232.05
IUPAC Name3-(bromomethyl)-2-oxaspiro[4.5]decane
SMILESBrCC1CC2(CCCCC2)CO1
InChIInChI=1S/C10H17BrO/c11-7-9-6-10(8-12-9)4-2-1-3-5-10/h9H,1-8H2
InChIKeyPTRHQEJVWWNBCP-UHFFFAOYSA-N
XLogP3.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.15
LogP ≤ 53.12
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-(bromomethyl)-2-oxaspiro[4.5]decane?
The IUPAC name of 3-(bromomethyl)-2-oxaspiro[4.5]decane (CID 86015011) is 3-(bromomethyl)-2-oxaspiro[4.5]decane.
What is the SMILES notation for 3-(bromomethyl)-2-oxaspiro[4.5]decane?
The canonical SMILES for 3-(bromomethyl)-2-oxaspiro[4.5]decane is BrCC1CC2(CCCCC2)CO1.
What is the InChIKey of 3-(bromomethyl)-2-oxaspiro[4.5]decane?
The InChIKey is PTRHQEJVWWNBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrO/c11-7-9-6-10(8-12-9)4-2-1-3-5-10/h9H,1-8H2.
What are the key properties of 3-(bromomethyl)-2-oxaspiro[4.5]decane?
3-(bromomethyl)-2-oxaspiro[4.5]decane has a molecular weight of 233.15 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-2-oxaspiro[4.5]decane is sourced from PubChem (CID 86015011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).