5-(bromomethyl)-2,2,6-trimethyl-1,3-dioxin-4-one

C8H11BrO3 — CID 18707495

IUPAC5-(bromomethyl)-2,2,6-trimethyl-1,3-dioxin-4-one
SMILESCC1=C(CBr)C(=O)OC(C)(C)O1
InChIInChI=1S/C8H11BrO3/c1-5-6(4-9)7(10)12-8(2,3)11-5/h4H2,1-3H3
InChIKeyUASKPQFPFDROBY-UHFFFAOYSA-N
MW235.08 g/mol
LogP1.96
Rot. Bonds1

About 5-(bromomethyl)-2,2,6-trimethyl-1,3-dioxin-4-one

5-(bromomethyl)-2,2,6-trimethyl-1,3-dioxin-4-one (PubChem CID 18707495) has the molecular formula C8H11BrO3 and a molecular weight of 235.08 g/mol. Its IUPAC name is 5-(bromomethyl)-2,2,6-trimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name5-(bromomethyl)-2,2,6-trimethyl-1,3-dioxin-4-one
PubChem CID18707495
Molecular FormulaC8H11BrO3
Molecular Weight235.08 g/mol
Exact Mass233.99
IUPAC Name5-(bromomethyl)-2,2,6-trimethyl-1,3-dioxin-4-one
SMILESCC1=C(CBr)C(=O)OC(C)(C)O1
InChIInChI=1S/C8H11BrO3/c1-5-6(4-9)7(10)12-8(2,3)11-5/h4H2,1-3H3
InChIKeyUASKPQFPFDROBY-UHFFFAOYSA-N
XLogP1.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.08
LogP ≤ 51.96
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 5-(bromomethyl)-2,2,6-trimethyl-1,3-dioxin-4-one?
The IUPAC name of 5-(bromomethyl)-2,2,6-trimethyl-1,3-dioxin-4-one (CID 18707495) is 5-(bromomethyl)-2,2,6-trimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 5-(bromomethyl)-2,2,6-trimethyl-1,3-dioxin-4-one?
The canonical SMILES for 5-(bromomethyl)-2,2,6-trimethyl-1,3-dioxin-4-one is CC1=C(CBr)C(=O)OC(C)(C)O1.
What is the InChIKey of 5-(bromomethyl)-2,2,6-trimethyl-1,3-dioxin-4-one?
The InChIKey is UASKPQFPFDROBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrO3/c1-5-6(4-9)7(10)12-8(2,3)11-5/h4H2,1-3H3.
What are the key properties of 5-(bromomethyl)-2,2,6-trimethyl-1,3-dioxin-4-one?
5-(bromomethyl)-2,2,6-trimethyl-1,3-dioxin-4-one has a molecular weight of 235.08 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2,2,6-trimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 18707495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).